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tsoc
openmm
Commits
6ccf6169
Commit
6ccf6169
authored
Jan 12, 2010
by
Peter Eastman
Browse files
Removed Brook platform
parent
82e0bd2f
Changes
107
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Showing
20 changed files
with
0 additions
and
6214 deletions
+0
-6214
CMakeLists.txt
CMakeLists.txt
+0
-5
platforms/brook/CMakeLists.txt
platforms/brook/CMakeLists.txt
+0
-219
platforms/brook/brook-cmake/FindBrook.cmake
platforms/brook/brook-cmake/FindBrook.cmake
+0
-145
platforms/brook/include/BrookKernelFactory.h
platforms/brook/include/BrookKernelFactory.h
+0
-52
platforms/brook/include/BrookPlatform.h
platforms/brook/include/BrookPlatform.h
+0
-353
platforms/brook/include/BrookStreamFactory.h
platforms/brook/include/BrookStreamFactory.h
+0
-207
platforms/brook/src/BrookBondParameters.cpp
platforms/brook/src/BrookBondParameters.cpp
+0
-355
platforms/brook/src/BrookBondParameters.h
platforms/brook/src/BrookBondParameters.h
+0
-223
platforms/brook/src/BrookBonded.cpp
platforms/brook/src/BrookBonded.cpp
+0
-2255
platforms/brook/src/BrookBonded.h
platforms/brook/src/BrookBonded.h
+0
-486
platforms/brook/src/BrookCalcGBSAOBCForceKernel.cpp
platforms/brook/src/BrookCalcGBSAOBCForceKernel.cpp
+0
-216
platforms/brook/src/BrookCalcGBSAOBCForceKernel.h
platforms/brook/src/BrookCalcGBSAOBCForceKernel.h
+0
-151
platforms/brook/src/BrookCalcHarmonicAngleForceKernel.cpp
platforms/brook/src/BrookCalcHarmonicAngleForceKernel.cpp
+0
-218
platforms/brook/src/BrookCalcHarmonicAngleForceKernel.h
platforms/brook/src/BrookCalcHarmonicAngleForceKernel.h
+0
-166
platforms/brook/src/BrookCalcHarmonicBondForceKernel.cpp
platforms/brook/src/BrookCalcHarmonicBondForceKernel.cpp
+0
-224
platforms/brook/src/BrookCalcHarmonicBondForceKernel.h
platforms/brook/src/BrookCalcHarmonicBondForceKernel.h
+0
-166
platforms/brook/src/BrookCalcKineticEnergyKernel.cpp
platforms/brook/src/BrookCalcKineticEnergyKernel.cpp
+0
-187
platforms/brook/src/BrookCalcKineticEnergyKernel.h
platforms/brook/src/BrookCalcKineticEnergyKernel.h
+0
-104
platforms/brook/src/BrookCalcNonbondedForceKernel.cpp
platforms/brook/src/BrookCalcNonbondedForceKernel.cpp
+0
-318
platforms/brook/src/BrookCalcNonbondedForceKernel.h
platforms/brook/src/BrookCalcNonbondedForceKernel.h
+0
-164
No files found.
CMakeLists.txt
View file @
6ccf6169
...
...
@@ -329,11 +329,6 @@ MARK_AS_ADVANCED(CUDA_VERBOSE_BUILD)
MARK_AS_ADVANCED
(
CUDA_BUILD_CUBIN
)
MARK_AS_ADVANCED
(
CUDA_BUILD_EMULATION
)
SET
(
OPENMM_BUILD_BROOK_LIB OFF CACHE BOOL
"Build OpenMMBrook library for ATI GPUs"
)
IF
(
OPENMM_BUILD_BROOK_LIB
)
ADD_SUBDIRECTORY
(
platforms/brook
)
ENDIF
(
OPENMM_BUILD_BROOK_LIB
)
IF
(
NOT cmv EQUAL
"2.4"
)
FIND_PACKAGE
(
OpenCL QUIET
)
ENDIF
(
NOT cmv EQUAL
"2.4"
)
...
...
platforms/brook/CMakeLists.txt
deleted
100644 → 0
View file @
82e0bd2f
#----------------------------------------------------
# OpenMM Brook Platform
#
# Creates OpenMM library, base name=OpenMM_Brook.
# Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d).
#
# Windows:
# OpenMM_Brook[_d].dll
# OpenMM_Brook[_d].lib
# OpenMM_BROOK_static[_d].lib
# Unix:
# libOpenMM_Brook[_d].so
# libOpenMM_BROOK_static[_d].a
#----------------------------------------------------
SUBDIRS
(
tests
)
# include static brook
SET
(
INCLUDE_BROOK_STATIC 1
)
# logging
SET
(
LOG TRUE
)
IF
(
LOG
)
SET
(
LOG_FILE
"CMakeLog.txt"
)
FILE
(
WRITE
${
LOG_FILE
}
"In Brook Cmake
\n
"
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
MACRO
(
LOG_DIR LOG_FILE DIR_LIST DIRS1
)
FILE
(
APPEND
${
LOG_FILE
}
"
\n
${
DIR_LIST
}
\n
"
)
FOREACH
(
currentFile
${
ARGN
}
)
FILE
(
APPEND
${
LOG_FILE
}
"
${
currentFile
}
\n
"
)
ENDFOREACH
(
currentFile
)
ENDMACRO
(
LOG_DIR
)
LOG_DIR
(
${
LOG_FILE
}
"API_INCLUDE_DIRS"
${
API_INCLUDE_DIRS
}
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
# this CMakeLists file rather than letting CMake visit them as SUBDIRS.
SET
(
OPENMM_SOURCE_SUBDIRS .
)
# Collect up information about the version of the OpenMM library we're building
# and make it available to the code so it can be built into the binaries.
SET
(
OpenMM_BROOK_LIBRARY_NAME OpenMM_Brook
)
SET
(
SHARED_BROOK_TARGET
${
OpenMM_BROOK_LIBRARY_NAME
}
)
SET
(
STATIC_BROOK_TARGET
${
OpenMM_BROOK_LIBRARY_NAME
}
_static
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
${
CMAKE_GENERATOR
}
MATCHES
"Visual Studio"
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
${
CMAKE_GENERATOR
}
MATCHES
"Visual Studio"
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_BROOK_TARGET
${
SHARED_BROOK_TARGET
}
_d
)
SET
(
STATIC_BROOK_TARGET
${
STATIC_BROOK_TARGET
}
_d
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
# These are all the places to search for header files which are
# to be part of the API.
SET
(
API_INCLUDE_DIRS
)
# start empty
FOREACH
(
subdir
${
OPENMM_SOURCE_SUBDIRS
}
)
# append
SET
(
API_INCLUDE_DIRS
${
API_INCLUDE_DIRS
}
${
CMAKE_CURRENT_SOURCE_DIR
}
/
${
subdir
}
/include
${
CMAKE_CURRENT_SOURCE_DIR
}
/
${
subdir
}
/include/internal
)
ENDFOREACH
(
subdir
)
# We'll need both *relative* path names, starting with their API_INCLUDE_DIRS,
# and absolute pathnames.
SET
(
API_REL_INCLUDE_FILES
)
# start these out empty
SET
(
API_ABS_INCLUDE_FILES
)
FOREACH
(
dir
${
API_INCLUDE_DIRS
}
)
FILE
(
GLOB fullpaths
${
dir
}
/*.h
)
# returns full pathnames
SET
(
API_ABS_INCLUDE_FILES
${
API_ABS_INCLUDE_FILES
}
${
fullpaths
}
)
FOREACH
(
pathname
${
fullpaths
}
)
GET_FILENAME_COMPONENT
(
filename
${
pathname
}
NAME
)
SET
(
API_REL_INCLUDE_FILES
${
API_REL_INCLUDE_FILES
}
${
dir
}
/
${
filename
}
)
ENDFOREACH
(
pathname
)
ENDFOREACH
(
dir
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
LOG_DIR
(
${
LOG_FILE
}
"API_ABS_INCLUDE_FILES"
${
API_ABS_INCLUDE_FILES
}
)
LOG_DIR
(
${
LOG_FILE
}
"API_REL_INCLUDE_FILES"
${
API_REL_INCLUDE_FILES
}
)
LOG_DIR
(
${
LOG_FILE
}
"CMAKE_CURRENT_SOURCE_DIR"
${
CMAKE_CURRENT_SOURCE_DIR
}
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# collect cpp source files
SET
(
SOURCE_FILES
)
# empty
SET
(
SOURCE_INCLUDE_FILES
)
# SET( CMAKE_CURRENT_SOURCE_DIR /home/friedrim/src/openmm/trunk/OpenMM/platforms/brook )
FOREACH
(
subdir
${
OPENMM_SOURCE_SUBDIRS
}
)
FILE
(
GLOB src_files
${
CMAKE_CURRENT_SOURCE_DIR
}
/
${
subdir
}
/src/*.cpp
${
CMAKE_CURRENT_SOURCE_DIR
}
/
${
subdir
}
/src/*/*.cpp
)
FILE
(
GLOB incl_files
${
CMAKE_CURRENT_SOURCE_DIR
}
/
${
subdir
}
/src/*.h
)
SET
(
SOURCE_FILES
${
SOURCE_FILES
}
${
src_files
}
)
#append
SET
(
SOURCE_INCLUDE_FILES
${
SOURCE_INCLUDE_FILES
}
${
incl_files
}
)
INCLUDE_DIRECTORIES
(
BEFORE
${
CMAKE_CURRENT_SOURCE_DIR
}
/
${
subdir
}
/include
)
ENDFOREACH
(
subdir
)
INCLUDE_DIRECTORIES
(
BEFORE
${
CMAKE_CURRENT_SOURCE_DIR
}
/src
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
LOG_DIR
(
${
LOG_FILE
}
"BROOK_SOURCE_FILES"
${
SOURCE_FILES
}
)
LOG_DIR
(
${
LOG_FILE
}
"SOURCE_INCLUDE_FILES"
${
SOURCE_INCLUDE_FILES
}
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# Brook setup
# MESSAGE("CMAKE_CURRENT_SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR}" )
INCLUDE
(
${
CMAKE_CURRENT_SOURCE_DIR
}
/brook-cmake/FindBrook.cmake
)
INCLUDE_DIRECTORIES
(
${
BROOK_INCLUDE_DIR
}
)
LINK_DIRECTORIES
(
${${
BROOK_brook_LIBRARY
}}
)
# get *br files
FILE
(
GLOB BROOK_SRC_FILES
${
CMAKE_CURRENT_SOURCE_DIR
}
/src/kernels/*.br
)
FILE
(
GLOB BROOK_INCLUDE_FILES
${
CMAKE_CURRENT_SOURCE_DIR
}
/src/kernels/*.h
)
FILE
(
APPEND
${
LOG_FILE
}
"BROOK_SRC_FILES=
${
BROOK_SRC_FILES
}
\n
"
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
# LOG_DIR( ${LOG_FILE} "Brook src" ${BROOK_SRC_FILES} )
# LOG_DIR( ${LOG_FILE} "Brook include" ${BROOK_INCLUDE_FILES} )
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# create Brook custom rules
SET
(
BROOK_CPP_FILES
)
FOREACH
(
brookFile
${
BROOK_SRC_FILES
}
)
BROOK_FILE
(
${
brookFile
}
)
ENDFOREACH
(
brookFile
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
# LOG_DIR( ${LOG_FILE} "Brook cpp" ${BROOK_CPP_FILES} )
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# BROOK_INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
ADD_LIBRARY
(
${
SHARED_BROOK_TARGET
}
SHARED
${
BROOK_CPP_FILES
}
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_BROOK_TARGET
}
PROPERTIES COMPILE_FLAGS
"-DOPENMM_BUILDING_SHARED_LIBRARY"
)
IF
(
INCLUDE_BROOK_STATIC
)
SET
(
BROOK_STATIC_COMPILE_FLAG
"-DOPENMM_BUILDING_STATIC_LIBRARY -DOPENMM_USE_STATIC_LIBRARIES"
)
ADD_LIBRARY
(
${
STATIC_BROOK_TARGET
}
STATIC
${
BROOK_CPP_FILES
}
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
)
SET_TARGET_PROPERTIES
(
${
STATIC_BROOK_TARGET
}
PROPERTIES COMPILE_FLAGS
${
BROOK_STATIC_COMPILE_FLAG
}
)
ENDIF
(
INCLUDE_BROOK_STATIC
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
FILE
(
APPEND
${
LOG_FILE
}
"
\n
STATIC_BROOK_TARGET=
${
STATIC_BROOK_TARGET
}
OPENMM_LIBRARY_NAME=
${
OPENMM_LIBRARY_NAME
}
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
"SHARED_BROOK_TARGET=
${
SHARED_BROOK_TARGET
}
SHARED_TARGET=
${
SHARED_TARGET
}
STATIC_TARGET=
${
STATIC_TARGET
}
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
"PROJECT_BINARY_DIR=
${
PROJECT_BINARY_DIR
}
BROOK_LIB_PATH=
${
BROOK_LIB_PATH
}
\n
"
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# shared
# TARGET_LINK_LIBRARIES(${SHARED_BROOK_TARGET} debug ${OPENMM_LIBRARY_NAME}_d optimized ${OPENMM_LIBRARY_NAME})
TARGET_LINK_LIBRARIES
(
${
SHARED_BROOK_TARGET
}
${
SHARED_TARGET
}
)
# the line below does not work for some reason
# using the following 3 lines in its place until understand more fully source of problem
# TARGET_LINK_LIBRARIES(${SHARED_BROOK_TARGET} debug brook_d optimized brook)
SET
(
BrookLib
${
BROOK_LIB_PATH
}
/brook.lib
)
SET
(
BrookDebugLib
${
BROOK_LIB_PATH
}
/brook_d.lib
)
TARGET_LINK_LIBRARIES
(
${
SHARED_BROOK_TARGET
}
debug
${
BrookDebugLib
}
optimized
${
BrookLib
}
)
LINK_DIRECTORIES
(
${
SHARED_BROOK_TARGET
}
${
BROOK_LIB_PATH
}
)
LINK_DIRECTORIES
(
${
SHARED_BROOK_TARGET
}
${
PROJECT_BINARY_DIR
}
)
# ----------------------------------------------------------------------------
#static
IF
(
INCLUDE_BROOK_STATIC
)
TARGET_LINK_LIBRARIES
(
${
STATIC_BROOK_TARGET
}
debug
${
OPENMM_LIBRARY_NAME
}
_static_d optimized
${
OPENMM_LIBRARY_NAME
}
_static
)
TARGET_LINK_LIBRARIES
(
${
STATIC_BROOK_TARGET
}
debug brook_d optimized brook
)
TARGET_LINK_LIBRARIES
(
${
STATIC_BROOK_TARGET
}
${
STATIC_TARGET
}
)
LINK_DIRECTORIES
(
${
STATIC_BROOK_TARGET
}
${
BROOK_LIB_PATH
}
)
ENDIF
(
INCLUDE_BROOK_STATIC
)
# ----------------------------------------------------------------------------
#install
IF
(
INCLUDE_BROOK_STATIC
)
INSTALL_TARGETS
(
/lib/plugins RUNTIME_DIRECTORY /lib/plugins
${
STATIC_BROOK_TARGET
}
)
ENDIF
(
INCLUDE_BROOK_STATIC
)
INSTALL_TARGETS
(
/lib/plugins RUNTIME_DIRECTORY /lib/plugins
${
SHARED_BROOK_TARGET
}
)
platforms/brook/brook-cmake/FindBrook.cmake
deleted
100644 → 0
View file @
82e0bd2f
# - Look for the BrookGPU streaming extension to C language
#
# BROOK_FILE : .BR -> .CPP
# BROOK_INCLUDE_DIR : Include directory for Brook.hpp
# BROOK_C[XX]FLAGS : Flags needed to compile the produced CPP file
# BROOK_LIBRARIES : All needed libraries, including OpenGL for OGL backend
#
# Used internally :
# BROOK_CC : Location of BRCC
# BROOK_xxx_LIBRARY : Location of the various libraries used by brook
#
# ----------------------------------------------------------------------------
# Call find twice, so BROOKROOT takes precedence, but system path is a fallback
FIND_PATH
(
BROOK_INCLUDE_DIR brook/brook.hpp $ENV{BROOKROOT}/sdk/include NO_DEFAULT_PATH
)
FIND_PATH
(
BROOK_INCLUDE_DIR brook/brook.hpp
)
SET
(
BROOK_CXXFLAGS
"-I
${
BROOK_INCLUDE_DIR
}
"
)
SET
(
BROOK_CFLAGS
"
${
BROOK_CXXFLAGS
}
"
)
# Call find twice, so BROOKROOT takes precedence, but system path is a fallback
FIND_PROGRAM
(
BROOK_CC brcc $ENV{BROOKROOT}/sdk/bin NO_DEFAULT_PATH
)
FIND_PROGRAM
(
BROOK_CC brcc
)
# Search for all libraries
# - both BASE and RUNTIME TARGETS
# ----------------------------------------------------------------------------
FIND_LIBRARY
(
BROOK_brook_LIBRARY
NAMES
brook
brook_d
PATHS
$ENV{BROOKROOT}/sdk/lib
)
# if found, add to list
IF
(
BROOK_brook_LIBRARY
)
SET
(
BROOK_LIBRARIES
${
BROOK_LIBRARIES
}
${
BROOK_brook_LIBRARY
}
)
ENDIF
(
BROOK_brook_LIBRARY
)
# all individual libs are advanced settings
MARK_AS_ADVANCED
(
BROOK_brook_LIBRARY
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
FILE
(
APPEND
${
LOG_FILE
}
"
\n
In FindBrook.cmake
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
"BROOK_INCLUDE_DIR=
${
BROOK_INCLUDE_DIR
}
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
"BROOK_CC=
${
BROOK_CC
}
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
"BROOK_brook_LIBRARY=
${
BROOK_brook_LIBRARY
}
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
"BROOKROOT=<$ENV{BROOKROOT}>
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
"sub_lib=<
${
sub_lib
}
>
\n
"
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# check if includes and main lib are here
# IF (BROOK_INCLUDE_DIR AND BROOK_brook_LIBRARY AND BROOK_CC)
SET
(
BROOK_FOUND TRUE
)
GET_FILENAME_COMPONENT
(
BROOK_LIB_PATH
"
${
BROOK_brook_LIBRARY
}
"
PATH
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
FILE
(
APPEND
${
LOG_FILE
}
"BROOK_LIB_PATH=
${
BROOK_LIB_PATH
}
\n
"
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# Implementation to allow interpreting/compiling Brook files
MACRO
(
BROOK_FILE FILENAME
)
IF
(
LOG
)
FILE
(
APPEND
${
LOG_FILE
}
"1 In BROOK_FILE:
${
FILENAME
}
\n
"
)
ENDIF
(
LOG
)
# split input names
GET_FILENAME_COMPONENT
(
PATH
"
${
FILENAME
}
"
PATH
)
GET_FILENAME_COMPONENT
(
HEAD
"
${
FILENAME
}
"
NAME_WE
)
# without trailing ".BR"
# File names
SET
(
OUTPATH
"
${
CMAKE_CURRENT_BINARY_DIR
}
/src/kernels"
)
SET
(
BROOK_PREFIX
"
${
OUTPATH
}
/
${
HEAD
}
"
)
SET
(
OUTFILE
"
${
BROOK_PREFIX
}
.cpp"
)
# file produced by Brook
# SET(INFILE "${CMAKE_CURRENT_SOURCE_DIR}/${FILENAME}") # canonical input name
SET
(
INFILE
"
${
FILENAME
}
"
)
# canonical input name
# ----------------------------------------------------------------------------
IF
(
LOG
)
FILE
(
APPEND
${
LOG_FILE
}
"In BROOK_FILE:
${
FILENAME
}
FILENAME
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
" Path=
${
PATH
}
HEAD=
${
HEAD
}
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
" OUTPATH=
${
OUTPATH
}
\n
BROOK_PREFIX=
${
BROOK_PREFIX
}
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
" OUTFILE=
${
OUTFILE
}
\n
INFILE=
${
INFILE
}
\n\n
"
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
# create output path, if it does not exist
IF
(
NOT EXISTS
"
${
OUTPATH
}
"
)
FILE
(
MAKE_DIRECTORY
"
${
OUTPATH
}
"
)
ENDIF
(
NOT EXISTS
"
${
OUTPATH
}
"
)
# Run Brook
ADD_CUSTOM_COMMAND
(
OUTPUT
"
${
OUTFILE
}
"
COMMAND
"
${
BROOK_CC
}
"
ARGS
"-o
${
BROOK_PREFIX
}
"
"
${
INFILE
}
"
DEPENDS
"
${
INFILE
}
"
)
# Flag file as generated
SET_SOURCE_FILES_PROPERTIES
(
"
${
OUTFILE
}
"
PROPERTIES GENERATED TRUE
)
# accumulate Brook cpp files
SET
(
BROOK_CPP_FILES
${
BROOK_CPP_FILES
}
${
OUTFILE
}
)
ENDMACRO
(
BROOK_FILE
)
# ELSE (BROOK_INCLUDE_DIR AND BROOK_brook_LIBRARY AND BROOK_CC)
# SET(BROOK_FOUND FALSE)
#ENDIF (BROOK_INCLUDE_DIR AND BROOK_brook_LIBRARY AND BROOK_CC)
# Some verbosity
IF
(
NOT BROOK_FOUND
)
IF
(
BROOK_FIND_REQUIRED
)
MESSAGE
(
FATAL_ERROR
"Could not find BROOK"
)
ENDIF
(
BROOK_FIND_REQUIRED
)
ENDIF
(
NOT BROOK_FOUND
)
# ----------------------------------------------------------------------------
IF
(
LOG
)
FILE
(
APPEND
${
LOG_FILE
}
"BROOK_FOUND=<
${
BROOK_FOUND
}
>
\n
"
)
FILE
(
APPEND
${
LOG_FILE
}
"
\n
Leaving FindBrook.cmake
\n
"
)
ENDIF
(
LOG
)
# ----------------------------------------------------------------------------
platforms/brook/include/BrookKernelFactory.h
deleted
100644 → 0
View file @
82e0bd2f
#ifndef OPENMM_BROOKKERNELFACTORY_H_
#define OPENMM_BROOKKERNELFACTORY_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman, Mark Friedrichs *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/KernelFactory.h"
namespace
OpenMM
{
/**
* This KernelFactory creates all kernels for BrookPlatform.
*/
class
BrookKernelFactory
:
public
KernelFactory
{
public:
KernelImpl
*
createKernelImpl
(
std
::
string
name
,
const
Platform
&
platform
,
ContextImpl
&
context
)
const
;
};
}
// namespace OpenMM
#endif
/*OPENMM_BROOKKERNELFACTORY_H_*/
platforms/brook/include/BrookPlatform.h
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#ifndef OPENMM_BROOKPLATFORM_H_
#define OPENMM_BROOKPLATFORM_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman, Mark Friedrichs *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
// default float size for Brook
#define BrookOpenMMFloat float
#include "openmm/Platform.h"
#include "BrookStreamFactory.h"
namespace
OpenMM
{
class
KernelImpl
;
class
OpenMMBrookInterface
;
class
BrookPlatformData
{
public:
/**
* Constructor
*
*/
BrookPlatformData
(
void
);
/**
* Destructor
*
*/
~
BrookPlatformData
(
void
);
/**
* Get _removeCOM flag
*
* @return _removeCOM
*
*/
int
removeCOM
(
void
)
const
;
/**
* Get _useOBC flag
*
* @return _useOBC
*
*/
int
useOBC
(
void
)
const
;
/**
* Get _hasBonds flag
*
* @return _hasBonds
*
*/
int
hasBonds
(
void
)
const
;
/**
* Get _hasAngles
*
* @return _hasAngles
*
*/
int
hasAngles
(
void
)
const
;
/**
* Get _hasPeriodicTorsions
*
* @return _hasPeriodicTorsions
*
*/
int
hasPeriodicTorsions
(
void
)
const
;
/**
* Get _hasRB
*
* @return _hasRB
*
*/
int
hasRB
(
void
)
const
;
/**
* Get _hasNonbonded
*
* @return _hasNonbonded
*
*/
int
hasNonbonded
(
void
)
const
;
/**
* Get _cmMotionFrequency
*
* @return _cmMotionFrequency
*
*/
int
cmMotionFrequency
(
void
)
const
;
private:
int
_removeCOM
;
int
_useOBC
;
int
_hasBonds
;
int
_hasAngles
;
int
_hasPeriodicTorsions
;
int
_hasRB
;
int
_hasNonbonded
;
int
_cmMotionFrequency
;
};
/**
* This Platform subclass uses the Brook implementations of all the OpenMM kernels.
*/
class
OPENMM_EXPORT
BrookPlatform
:
public
Platform
{
public:
// return values
static
const
int
DefaultReturnValue
=
0
;
static
const
int
DefaultErrorValue
=
-
1
;
/**
* BrookPlatform constructor
*
*/
BrookPlatform
();
/**
* BrookPlatform constructor
*
* @param defaultParticleStreamWidth stream width
* @param runtime Brook runtime (cal/cpu)
* @param log log file reference
*
*/
BrookPlatform
(
int
particleStreamWdith
,
const
std
::
string
&
runtime
,
FILE
*
log
=
NULL
);
/**
* BrookPlatform destructor
*
*/
~
BrookPlatform
();
/**
* Return platform name
*
* @return "Brook"
*/
const
std
::
string
&
getName
()
const
;
/**
* Return platform speed
*
* @return speed
*/
double
getSpeed
(
void
)
const
;
/**
* Return true if BrookPlatform supports double precison
*
* @return true if BrookPlatform supports double precison
*/
// w/ FAH bool is redefined as int; causes problem w/ Platform::bool supportsDoublePrecision() const;
#define bool bool
bool
supportsDoublePrecision
(
void
)
const
;
/**
* Return default Brook stream factory
*
* @return Brook stream factory
*/
const
StreamFactory
&
getDefaultStreamFactory
(
void
)
const
;
/**
* Get the runtime
*
* @return runtime
*/
std
::
string
getRuntime
(
void
);
/**
* Get stream height and size given minimum number of elements in stream
*
* @param size input size of stream
* @param width width of stream
* @param height output height of stream (may be NULL)
*
* @return stream size (=streamWidth*height)
*/
static
int
getStreamSize
(
int
size
,
int
streamWidth
,
int
*
outputHeight
);
/**
* Get default stream width
*
* @return default stream width
*/
int
getParticleStreamWidth
(
void
)
const
;
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
setLog
(
FILE
*
log
);
/*
* Get contents of object
*
* @param level of dump
*
* @return string containing contents
*
* */
std
::
string
getContents
(
int
level
)
const
;
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
getLog
(
void
)
const
;
/**
* This is called whenever a new Context is created. It gives the Platform a chance to initialize
* the context and store platform-specific data in it.
*/
void
contextCreated
(
ContextImpl
&
context
)
const
;
/**
* This is called whenever a Context is deleted. It gives the Platform a chance to clean up
* any platform-specific data that was stored in it.
*/
void
contextDestroyed
(
ContextImpl
&
context
)
const
;
/**
* Get minSuggestedThreads
*/
int
getMinSuggestedThreads
(
void
)
const
;
/**
* Get duplicationFactor
*/
int
getDuplicationFactor
(
int
numberOfParticles
)
const
;
private:
// log file reference
FILE
*
_log
;
// default stream factory
BrookStreamFactory
_defaultStreamFactory
;
// default stream width
static
const
int
DefaultParticleStreamWidth
=
32
;
// particle streamwidth
int
_particleStreamWidth
;
// Brook runtime
std
::
string
_runtime
;
// min suggested threads
int
_minSuggestedThreads
;
/**
* Initialize kernel factory
*
*/
void
_initializeKernelFactory
(
void
);
/**
* Set & validate runtime
*
* @param runtime Brook runtime (cal/cpu)
*
* @throws exception if runtime is invalid
*/
void
_setBrookRuntime
(
const
std
::
string
&
runtime
);
};
}
// namespace OpenMM
#endif
/*OPENMM_BROOKPLATFORM_H_*/
platforms/brook/include/BrookStreamFactory.h
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#ifndef OPENMM_BROOKSTREAMFACTORY_H_
#define OPENMM_BROOKSTREAMFACTORY_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman, Mark Friedrichs *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/StreamFactory.h"
#include "openmm/Platform.h"
namespace
OpenMM
{
/**
* This StreamFactory creates all streams for BrookPlatform.
*/
class
OPENMM_EXPORT
BrookStreamFactory
:
public
StreamFactory
{
public:
/**
* BrookStreamFactory constructor
*
*/
BrookStreamFactory
(
);
/**
* BrookStreamFactory destructor
*
*/
~
BrookStreamFactory
(
);
// 'external' streams
static
const
std
::
string
ParticlePositions
;
static
const
std
::
string
ParticleVelocities
;
static
const
std
::
string
ParticleForces
;
/**
* Create StreamImpl
*
* @param name stream name
* @param size stream size
* @param type data type (float, float2, ...)
* @param platform platform reference
* @param context context (currently ignored)
*
* @return StreamImpl
*/
StreamImpl
*
createStreamImpl
(
std
::
string
name
,
int
size
,
Stream
::
DataType
type
,
const
Platform
&
platform
,
ContextImpl
&
context
)
const
;
/**
* Create StreamImpl
*
* @param name stream name
* @param size stream size
* @param type data type (float, float2, ...)
* @param platform platform reference
*
* @return StreamImpl
*/
StreamImpl
*
createStreamImpl
(
std
::
string
name
,
int
size
,
Stream
::
DataType
type
,
const
Platform
&
platform
)
const
;
/**
* Get particle stream width
*
* @return particle stream width
*
*
*/
int
getDefaultParticleStreamWidth
(
void
)
const
;
/**
* Set particle stream width
*
* @param particleStreamWidth particle stream width
*
* @return DefaultReturnValue
*
* @throw OpenMMException if particleStreamWidth < 1
*
*/
int
setDefaultParticleStreamWidth
(
int
particleStreamWidth
);
/**
* Get randomNumber stream width
*
* @return randomNumber stream width
*
*
*/
int
getDefaultRandomNumberStreamWidth
(
void
)
const
;
/**
* Set randomNumber stream width
*
* @param randomNumberStreamWidth randomNumber stream width
*
* @return DefaultReturnValue
*
* @throw OpenMMException if randomNumberStreamWidth < 1
*
*/
int
setDefaultRandomNumberStreamWidth
(
int
randomNumberStreamWidth
);
/**
* Get randomNumber stream size
*
* @return randomNumber stream size
*
*
*/
int
getDefaultRandomNumberStreamSize
(
void
)
const
;
/**
* Set randomNumber stream size
*
* @param randomNumberStreamSize randomNumber stream size
*
* @return DefaultReturnValue
*
* @throw OpenMMException if randomNumberStreamSize < 1
*
*/
int
setDefaultRandomNumberStreamSize
(
int
randomNumberStreamSize
);
/**
* Get default dangle value
*
* @return default dangle value
*
*/
double
getDefaultDangleValue
(
void
)
const
;
/**
* Set default dangle value
*
* @param DefaultDangleValue default dangle value
*
* @return DefaultReturnValue
*
*/
int
setDefaultDangleValue
(
double
defaultDangleValue
);
private:
static
const
int
DefaultStreamParticleWidth
=
32
;
static
const
int
DefaultStreamRandomNumberWidth
=
1024
;
static
const
int
DefaultStreamRandomNumberSize
=
1024
*
1024
;
static
const
double
DefaultDangleValue
;
static
const
int
DefaultReturnValue
=
0
;
static
const
int
ErrorReturnValue
=
-
1
;
int
_defaultParticleStreamWidth
;
int
_defaultStreamRandomNumberWidth
;
int
_defaultStreamRandomNumberSize
;
double
_defaultDangleValue
;
};
}
// namespace OpenMM
#endif
/*OPENMM_BROOKSTREAMFACTORY_H_*/
platforms/brook/src/BrookBondParameters.cpp
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/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include <sstream>
#include "BrookBondParameters.h"
#include "openmm/OpenMMException.h"
using
namespace
OpenMM
;
using
namespace
std
;
/**
* BrookBondParameters constructor
*
* @param bondName bond name
* @param numberOfParticlesInBond no. of particles in each bond
* @param numberOfParametersInBond no. of parameters in each bond
* @param numberOfBonds no. of bonds
* @param log optional log reference
*
*/
BrookBondParameters
::
BrookBondParameters
(
std
::
string
bondName
,
int
numberOfParticlesInBond
,
int
numberOfParametersInBond
,
int
numberOfBonds
,
FILE
*
log
=
NULL
)
:
_bondName
(
bondName
),
_numberOfParticlesInBond
(
numberOfParticlesInBond
),
_numberOfParametersInBond
(
numberOfParametersInBond
),
_numberOfBonds
(
numberOfBonds
),
_log
(
log
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBondParameters::BrookBondParameters";
// ---------------------------------------------------------------------------------------
// allocate memory for particle indices/parameters
_bondParameters
.
resize
(
numberOfBonds
);
_particleIndices
.
resize
(
numberOfBonds
);
}
/**
* BrookBondParameters destructor
*
*/
BrookBondParameters
::~
BrookBondParameters
(
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBondParameters::BrookBondParameters";
// ---------------------------------------------------------------------------------------
}
/**
* Get particle indices
*
* @return particle indices
*
*/
const
std
::
vector
<
std
::
vector
<
int
>>&
BrookBondParameters
::
getParticleIndices
(
void
)
const
{
return
_particleIndices
;
}
/**
* Get bond parameters
*
* @return parameters
*
*/
const
std
::
vector
<
std
::
vector
<
double
>>&
BrookBondParameters
::
getBondParameters
(
void
)
const
{
return
_bondParameters
;
}
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
BrookBondParameters
::
getLog
(
void
)
const
{
return
_log
;
}
/**
* Get bond name
*
* @return bond name
*
*/
std
::
string
BrookBondParameters
::
getBondName
(
void
)
const
{
return
_bondName
;
}
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
BrookBondParameters
::
setLog
(
FILE
*
log
){
_log
=
log
;
return
DefaultReturnValue
;
}
/**
* Get number of bonds
*
* @return numberOfBonds
*
*/
int
BrookBondParameters
::
getNumberOfBonds
(
void
)
const
{
return
_numberOfBonds
;
}
/**
* Get number of particles in bond
*
* @return numberOfParticlesInBond
*
*/
int
BrookBondParameters
::
getNumberOfParticlesInBond
(
void
)
const
{
return
_numberOfParticlesInBond
;
}
/**
* Get number of parameters in bond
*
* @return numberOfParametersInBond
*
*/
int
BrookBondParameters
::
getNumberOfParametersInBond
(
void
)
const
{
return
_numberOfParametersInBond
;
}
/**
* Initialize the kernel, setting up the values of all the force field parameters.
*
* @param bondIndex bond index to be set
* @param particleIndices indices of particles (dimension=numberOfParticlesInBond)
* @param bondParameters bond parameters (dimension=numberOfParametersInBond)
*
* @return DefaultReturnValue
*
* @throw OpenMMException exeception if bond index is invalid
*
*/
int
BrookBondParameters
::
setBond
(
int
bondIndex
,
int
*
particleIndices
,
double
*
bondParameters
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBondParameters::setBond"
;
FILE
*
log
=
getLog
();
// ---------------------------------------------------------------------------------------
// validate bond index
if
(
bondIndex
<
0
){
std
::
stringstream
message
;
message
<<
methodName
<<
"BondIndex="
<<
bondIndex
<<
" is < 0."
;
throw
OpenMMException
(
message
.
str
()
);
}
if
(
bondIndex
>=
getNumberOfBonds
()
){
std
::
stringstream
message
;
message
<<
methodName
<<
"BondIndex="
<<
bondIndex
<<
" is >= "
<<
getNumberOfBonds
()
<<
"."
;
throw
OpenMMException
(
message
.
str
()
);
}
// load'em up
int
numberOfParticlesInBond
=
getNumberOfParticlesInBond
();
for
(
int
ii
=
0
;
ii
<
numberOfParticlesInBond
;
ii
++
){
_particleIndices
[
bondIndex
].
push_back
(
particleIndices
[
ii
]
);
}
int
numberOfParametersInBond
=
getNumberOfParametersInBond
();
for
(
int
ii
=
0
;
ii
<
numberOfParametersInBond
;
ii
++
){
//fprintf( stderr, "Param %s %d %e\n", getBondName().c_str(), ii, bondParameters[ii] );
_bondParameters
[
bondIndex
].
push_back
(
bondParameters
[
ii
]
);
}
// ---------------------------------------------------------------------------------------
return
DefaultReturnValue
;
}
/*
* Format line
*
* @param tab tab
* @param description description
* @param value value
*
* @return string containing contents
*
* */
std
::
string
BrookBondParameters
::
_getLine
(
const
std
::
string
&
tab
,
const
std
::
string
&
description
,
const
std
::
string
&
value
)
const
{
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookStreamInternal::_getLine"
;
static
const
unsigned
int
MAX_LINE_CHARS
=
256
;
char
line
[
MAX_LINE_CHARS
];
// ---------------------------------------------------------------------------------------
std
::
stringstream
message
;
memset
(
line
,
' '
,
MAX_LINE_CHARS
);
#ifdef _MSC_VER
(
void
)
sprintf_s
(
line
,
MAX_LINE_CHARS
,
"%s %-40s %s"
,
tab
.
c_str
(),
description
.
c_str
(),
value
.
c_str
()
);
#else
(
void
)
sprintf
(
line
,
"%s %-40s %s"
,
tab
.
c_str
(),
description
.
c_str
(),
value
.
c_str
()
);
#endif
message
<<
std
::
string
(
line
)
<<
std
::
endl
;
return
message
.
str
();
}
/*
* Get contents of object
*
* @param level level of dump
*
* @return string containing contents
*
* */
std
::
string
BrookBondParameters
::
getContentsString
(
int
level
)
const
{
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBondParameters::getContentsString"
;
static
const
unsigned
int
MAX_LINE_CHARS
=
1024
;
char
value
[
MAX_LINE_CHARS
];
static
const
char
*
Set
=
"Set"
;
static
const
char
*
NotSet
=
"Not set"
;
// ---------------------------------------------------------------------------------------
std
::
stringstream
message
;
std
::
string
tab
=
" "
;
#ifdef _MSC_VER
#define LOCAL_SPRINTF(a,b,c) sprintf_s( (a), MAX_LINE_CHARS, (b), (c) );
#define LOCAL_2_SPRINTF(a,b,c,d) sprintf_s( (a), MAX_LINE_CHARS, (b), (c), (d) );
#else
#define LOCAL_SPRINTF(a,b,c) sprintf( (a), (b), (c) );
#define LOCAL_2_SPRINTF(a,b,c,d) sprintf( (a), (b), (c), (d) );
#endif
(
void
)
LOCAL_SPRINTF
(
value
,
"%s"
,
getBondName
().
c_str
()
);
message
<<
_getLine
(
tab
,
"Bond name:"
,
value
);
(
void
)
LOCAL_SPRINTF
(
value
,
"%d"
,
getNumberOfBonds
()
);
message
<<
_getLine
(
tab
,
"Number of bonds:"
,
value
);
(
void
)
LOCAL_SPRINTF
(
value
,
"%d"
,
getNumberOfParticlesInBond
()
);
message
<<
_getLine
(
tab
,
"Particles/bond:"
,
value
);
(
void
)
LOCAL_SPRINTF
(
value
,
"%d"
,
getNumberOfParametersInBond
()
);
message
<<
_getLine
(
tab
,
"Parameters/bond:"
,
value
);
message
<<
"Bonds:"
<<
std
::
endl
;
for
(
int
ii
=
0
;
ii
<
getNumberOfBonds
();
ii
++
){
const
static
size_t
descriptionSz
=
1024
;
char
description
[
1024
];
char
buffer
[
1024
];
(
void
)
LOCAL_SPRINTF
(
description
,
"%6d ["
,
ii
);
#ifdef _MSC_VER
// particle indices
for
(
int
jj
=
0
;
jj
<
getNumberOfParticlesInBond
();
jj
++
){
(
void
)
LOCAL_SPRINTF
(
buffer
,
"%6d "
,
_particleIndices
[
ii
][
jj
]
);
(
void
)
strcat_s
(
description
,
descriptionSz
,
buffer
);
}
(
void
)
strcat_s
(
description
,
descriptionSz
,
"] ["
);
// parameters
for
(
int
jj
=
0
;
jj
<
getNumberOfParametersInBond
();
jj
++
){
(
void
)
LOCAL_SPRINTF
(
buffer
,
"%18.10e "
,
_bondParameters
[
ii
][
jj
]
);
(
void
)
strcat_s
(
description
,
descriptionSz
,
buffer
);
}
(
void
)
strcat_s
(
description
,
descriptionSz
,
"]"
);
#else
// particle indices
for
(
int
jj
=
0
;
jj
<
getNumberOfParticlesInBond
();
jj
++
){
(
void
)
LOCAL_SPRINTF
(
buffer
,
"%6d "
,
_particleIndices
[
ii
][
jj
]
);
(
void
)
strcat
(
description
,
buffer
);
}
(
void
)
strcat
(
description
,
"] ["
);
// parameters
for
(
int
jj
=
0
;
jj
<
getNumberOfParametersInBond
();
jj
++
){
(
void
)
LOCAL_SPRINTF
(
buffer
,
"%18.10e "
,
_bondParameters
[
ii
][
jj
]
);
(
void
)
strcat
(
description
,
buffer
);
}
(
void
)
strcat
(
description
,
"]"
);
#endif
message
<<
_getLine
(
tab
,
""
,
description
);
}
#undef LOCAL_SPRINTF
#undef LOCAL_2_SPRINTF
return
message
.
str
();
}
platforms/brook/src/BrookBondParameters.h
deleted
100644 → 0
View file @
82e0bd2f
#ifndef OPENMM_BROOK_BOND_PARAMETERS_H_
#define OPENMM_BROOK_BOND_PARAMETERS_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include <vector>
namespace
OpenMM
{
/**
* Container for bond parameters
*/
class
BrookBondParameters
{
public:
// return values
static
const
int
DefaultReturnValue
=
0
;
static
const
int
ErrorReturnValue
=
-
1
;
/**
* BrookBondParameters constructor
*
* @param bondName bond name
* @param numberOfParticlesInBond no. of particles in each bond
* @param numberOfParametersInBond no. of parameters in each bond
* @param numberOfBonds no. of bonds
* @param log optional log reference
*
*/
BrookBondParameters
(
std
::
string
bondName
,
int
numberOfParticlesInBond
,
int
numberOfParametersInBond
,
int
numberOfBonds
,
FILE
*
log
);
~
BrookBondParameters
();
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
setLog
(
FILE
*
log
);
/*
* Get contents of object
*
* @param level of dump
*
* @return string containing contents
*
* */
std
::
string
getContents
(
int
level
)
const
;
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
getLog
(
void
)
const
;
/**
* Set bond info
*
* @param bondIndex index of bond
* @param particleIndices array of particle indices
* @param bondParameters array of bond parameters
*
* @return DefaultReturnValue
*
* @throw OpenMMException exeception if bond index is invalid
*
*/
int
setBond
(
int
bondIndex
,
int
*
particleIndices
,
double
*
bondParameters
);
/**
* Get bond name
*
* @return bond name
*
*/
std
::
string
getBondName
(
void
)
const
;
/**
* Set bond name
*
* @param bondName bond name
*
* @return DefaultReturnValue
*
*/
//int setBondName( std::string bondName );
/**
* Get NumberOfParticlesInBond
*
* @return NumberOfParticlesInBond
*
*/
int
getNumberOfParticlesInBond
(
void
)
const
;
/**
* Get NumberOfParametersInBond
*
* @return NumberOfParametersInBond
*
*/
int
getNumberOfParametersInBond
(
void
)
const
;
/**
* Get NumberOfBonds
*
* @return NumberOfBonds
*
*/
int
getNumberOfBonds
(
void
)
const
;
/**
* Get particle indices
*
* @return particle indices
*
*/
const
std
::
vector
<
std
::
vector
<
int
>>&
getParticleIndices
(
void
)
const
;
/**
* Get parameters
*
* @return parameters
*
*/
const
std
::
vector
<
std
::
vector
<
double
>>&
getBondParameters
(
void
)
const
;
/*
* Get contents of object
*
*
* @param level level of dump
*
* @return string containing contents
*
* */
std
::
string
getContentsString
(
int
level
=
0
)
const
;
private:
// log file reference
FILE
*
_log
;
// bond name
std
::
string
_bondName
;
// number of bonds
int
_numberOfBonds
;
int
_numberOfParticlesInBond
;
int
_numberOfParametersInBond
;
// particle indices and parameters
std
::
vector
<
std
::
vector
<
int
>>
_particleIndices
;
std
::
vector
<
std
::
vector
<
double
>>
_bondParameters
;
/*
* Get contents of object
*
* @param tab tab
* @param description description
* @param value value
*
* @return string containing contents
*
* */
std
::
string
_getLine
(
const
std
::
string
&
tab
,
const
std
::
string
&
description
,
const
std
::
string
&
value
)
const
;
};
}
// namespace OpenMM
#endif
/* OPENMM_BROOK_BOND_PARAMETERS_H_ */
platforms/brook/src/BrookBonded.cpp
deleted
100644 → 0
View file @
82e0bd2f
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "BrookBonded.h"
#include "BrookPlatform.h"
#include "BrookStreamFactory.h"
#include "openmm/OpenMMException.h"
#include "kernels/kinvmap_gather.h"
#include "kernels/invmap.h"
#include "kernels/kforce.h"
#include <cmath>
#include <sstream>
using
namespace
OpenMM
;
using
namespace
std
;
// 'defines' used to format paramater and atom index arrays
// carry over from original code
#define ATOMS(X,Y) (particles[ 5*(X) + (Y) + 1 ])
#define PARAMS(X,Y,Z) (params[(Y)][4*(X) + Z])
/**
*
* BrookBonded constructor
*
*/
BrookBonded
::
BrookBonded
(
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::BrookBonded"
;
// ---------------------------------------------------------------------------------------
_setupCompleted
=
0
;
_numberOfParticles
=
0
;
_coulombFactor
=
static_cast
<
BrookOpenMMFloat
>
(
138.935485
);
_particleIndicesStream
=
NULL
;
_chargeStream
=
NULL
;
// parameter streams
for
(
int
ii
=
0
;
ii
<
getNumberOfParameterStreams
();
ii
++
){
_bondedParameters
[
ii
]
=
NULL
;
}
// inverse maps & force streams
for
(
int
ii
=
0
;
ii
<
getNumberOfForceStreams
();
ii
++
){
_bondedForceStreams
[
ii
]
=
NULL
;
_inverseMapStreamCount
[
ii
]
=
0
;
for
(
int
jj
=
0
;
jj
<
MaxNumberOfInverseMaps
;
jj
++
){
_inverseStreamMaps
[
ii
][
jj
]
=
NULL
;
}
}
_maxInverseMapStreamCount
[
StreamI
]
=
9
;
_maxInverseMapStreamCount
[
StreamJ
]
=
6
;
_maxInverseMapStreamCount
[
StreamK
]
=
6
;
_maxInverseMapStreamCount
[
StreamL
]
=
9
;
_maxNumberOfInverseMaps
=
_maxInverseMapStreamCount
[
0
];
for
(
int
ii
=
1
;
ii
<
getNumberOfForceStreams
();
ii
++
){
if
(
_maxNumberOfInverseMaps
<
_maxInverseMapStreamCount
[
ii
]
){
_maxNumberOfInverseMaps
=
_maxInverseMapStreamCount
[
ii
];
}
}
// check that MaxNumberOfInverseMaps is big enough
if
(
_maxNumberOfInverseMaps
>
MaxNumberOfInverseMaps
){
std
::
stringstream
message
;
message
<<
methodName
<<
" max number of inverse maps="
<<
_maxNumberOfInverseMaps
<<
" is greater than hardwired value="
<<
MaxNumberOfInverseMaps
;
throw
OpenMMException
(
message
.
str
()
);
}
_inverseMapStreamWidth
=
-
1
;
}
/**
* BrookBonded destructor
*
*/
BrookBonded
::~
BrookBonded
(
){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookBonded::~BrookBonded";
// ---------------------------------------------------------------------------------------
delete
_particleIndicesStream
;
delete
_chargeStream
;
for
(
int
ii
=
0
;
ii
<
getNumberOfParameterStreams
();
ii
++
){
delete
_bondedParameters
[
ii
];
}
for
(
int
ii
=
0
;
ii
<
getNumberOfForceStreams
();
ii
++
){
delete
_bondedForceStreams
[
ii
];
for
(
int
jj
=
0
;
jj
<
MaxNumberOfInverseMaps
;
jj
++
){
delete
_inverseStreamMaps
[
ii
][
jj
];
}
}
}
/**
* Get number of parameter streams
*
* @return number of parameter streams
*
*/
int
BrookBonded
::
getNumberOfParameterStreams
(
void
)
const
{
return
NumberOfParameterStreams
;
}
/**
* Get number of force streams
*
* @return number of force streams
*
*/
int
BrookBonded
::
getNumberOfForceStreams
(
void
)
const
{
return
NumberOfForceStreams
;
}
/**
* Get max number of inverse maps
*
* @return max number of inverse maps
*
*/
int
BrookBonded
::
getMaxInverseMapStreamCount
(
void
)
const
{
return
_maxNumberOfInverseMaps
;
}
/**
* Get max number of inverse maps for specified force stream index
*
* @param index index of force stream
*
* @return max number of inverse maps or -1 if index is out of range
*
*/
int
BrookBonded
::
getMaxInverseMapStreamCount
(
int
index
)
const
{
return
(
index
>=
0
&&
index
<
getNumberOfForceStreams
())
?
_maxInverseMapStreamCount
[
index
]
:
-
1
;
}
/**
* Get width of inverse map streams
*
* @return width of inverse map streams
*
*/
int
BrookBonded
::
getInverseMapStreamWidth
(
void
)
const
{
return
_inverseMapStreamWidth
;
}
/**
* Get Coulomb factor
*
* @return Coulomb factor
*
*/
BrookOpenMMFloat
BrookBonded
::
getCoulombFactor
(
void
)
const
{
return
_coulombFactor
;
}
/**
* Return true if force[index] stream is set
*
* @param index into force stream
* @return true if index is valid && force[index] stream is set; else false
*
*/
int
BrookBonded
::
isForceStreamSet
(
int
index
)
const
{
return
(
index
>=
0
&&
index
<
getNumberOfForceStreams
()
&&
_bondedForceStreams
[
index
])
?
1
:
0
;
}
/**
* Return SetupCompleted flag
*
* @return SetupCompleted flag
*/
int
BrookBonded
::
isSetupCompleted
(
void
)
const
{
return
_setupCompleted
;
}
/**
* Set SetupCompleted flag
*
* @param setupCompleted flag
*
* @return SetupCompleted flag
*/
int
BrookBonded
::
setupCompleted
(
int
setupCompleted
){
_setupCompleted
=
setupCompleted
;
return
_setupCompleted
;
}
/**
* Return string showing if all inverse map streams are set
*
* @param index into inverse map stream array
*
* @return informative string
*
*/
std
::
string
BrookBonded
::
checkInverseMapStream
(
int
index
)
const
{
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::getContents"
;
int
ok
=
1
;
// ---------------------------------------------------------------------------------------
std
::
stringstream
message
;
if
(
index
<
0
||
index
>=
getNumberOfForceStreams
()
){
message
<<
"Inverse map index="
<<
index
<<
" is out of range [0, "
<<
getNumberOfForceStreams
()
<<
")"
;
return
message
.
str
();
}
message
<<
"[ "
;
for
(
int
ii
=
0
;
ii
<
getInverseMapStreamCount
(
index
);
ii
++
){
message
<<
(
_inverseStreamMaps
[
index
][
ii
]
?
1
:
0
)
<<
" "
;
if
(
!
_inverseStreamMaps
[
index
][
ii
]
){
ok
=
0
;
}
}
message
<<
" ]"
;
if
(
!
ok
){
message
<<
" ERROR!"
;
}
return
message
.
str
();
}
/**
* Return true if paramsterSet[index] stream is set
*
* @param index into parameter stream
*
* @return true if index is valid && paramsterSet[index] stream is set; else false
*
*/
int
BrookBonded
::
isParameterStreamSet
(
int
index
)
const
{
return
(
index
>=
0
&&
index
<
getNumberOfParameterStreams
()
&&
_bondedParameters
[
index
])
?
1
:
0
;
}
/**
* Validate stream count
*
* @return DefaultReturnValue if count valid; else return ErrorReturnValue
*
* @exception OpenMMException is thrown if count is invalid
*
*/
int
BrookBonded
::
_validateInverseMapStreamCount
(
int
index
,
int
count
)
const
{
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::_validateInverseMapStreamCount"
;
// ---------------------------------------------------------------------------------------
int
valid
=
DefaultReturnValue
;
if
(
index
==
2
){
if
(
count
>
5
){
valid
=
ErrorReturnValue
;
}
}
if
(
valid
==
ErrorReturnValue
){
std
::
stringstream
message
;
message
<<
methodName
<<
" input index="
<<
index
<<
" has invalid count="
<<
count
;
throw
OpenMMException
(
message
.
str
()
);
}
return
DefaultReturnValue
;
}
/**
* Get inverse map stream count
*
* @return count
*
* @exception OpenMMException is thrown if index is out of range [0, getNumberOfForceStreams() ]
*
*/
int
BrookBonded
::
getInverseMapStreamCount
(
int
index
)
const
{
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::getInverseMapStreamCount"
;
// ---------------------------------------------------------------------------------------
if
(
index
<
0
||
index
>=
getNumberOfForceStreams
()
){
std
::
stringstream
message
;
message
<<
methodName
<<
" input index="
<<
index
<<
" is out of range [0, "
<<
getNumberOfForceStreams
()
<<
" )"
;
throw
OpenMMException
(
message
.
str
()
);
}
return
_inverseMapStreamCount
[
index
];
}
/**
* Get bonded particle indices stream
*
* @return particle indices stream
*
*/
BrookFloatStreamInternal
*
BrookBonded
::
getParticleIndicesStream
(
void
)
const
{
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBonded::getParticleIndicesStream";
// ---------------------------------------------------------------------------------------
return
_particleIndicesStream
;
}
/**
* Get bonded charge stream
*
* @return charge stream
*
*/
BrookFloatStreamInternal
*
BrookBonded
::
getChargeStream
(
void
)
const
{
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBonded::getChargeStream";
// ---------------------------------------------------------------------------------------
return
_chargeStream
;
}
/**
* Get array of bonded parameter streams
*
* @return array of bonded parameter streams
*
*/
BrookFloatStreamInternal
**
BrookBonded
::
getBondedParameterStreams
(
void
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBonded::getBondedParameterStreams";
// ---------------------------------------------------------------------------------------
return
_bondedParameters
;
}
/**
* Get array of force streams
*
* @return array force streams
*
*/
BrookFloatStreamInternal
**
BrookBonded
::
getBondedForceStreams
(
void
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBonded::getBondedForceStreams";
// ---------------------------------------------------------------------------------------
return
_bondedForceStreams
;
}
/**
* Get array of inverse map streams
*
* @param index array index
*
* @return array inverse map streams
*
*/
BrookFloatStreamInternal
**
BrookBonded
::
getInverseStreamMapsStreams
(
int
index
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBonded::getInverseStreamMapsStreams";
// ---------------------------------------------------------------------------------------
// no checking on index -- assume ok -- speed
return
_inverseStreamMaps
[
index
];
}
/* Gromacs sorts most bonded interactions
* We sort those that gromacs forgets
* The parameters are all symmetric with respect
* to inversion of order.
*
* Also we assume that the same set of indices are not
* used with different sets of parameters in gromacs
* This is just an assumption for convenience here,
* nothing stops us from evaluating such terms in the
* kernel.
*
* To begin with all interactions have -1 -1 -1 -1
* After we fit in all the interactions, we have
* to convert the -1's to zeros to avoid indexing
* errors on the GPU.
* */
/*Flips i,j,k,l to l,k,j,i while correctly shuffling the params */
void
BrookBonded
::
_flipQuartet
(
int
ibonded
,
int
*
particles
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBonded::_flipQuartet";
// ---------------------------------------------------------------------------------------
int
tmp
;
//For now, simply flip the indices
//we're just studying the packing
// see 'defines' at top of file
tmp
=
ATOMS
(
ibonded
,
0
);
ATOMS
(
ibonded
,
0
)
=
ATOMS
(
ibonded
,
3
);
ATOMS
(
ibonded
,
3
)
=
ATOMS
(
ibonded
,
0
);
tmp
=
ATOMS
(
ibonded
,
1
);
ATOMS
(
ibonded
,
1
)
=
ATOMS
(
ibonded
,
2
);
ATOMS
(
ibonded
,
2
)
=
ATOMS
(
ibonded
,
1
);
}
int
BrookBonded
::
_matchTorsion
(
int
i
,
int
j
,
int
k
,
int
l
,
int
nbondeds
,
int
*
particles
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookBonded::_matchTorsion";
// ---------------------------------------------------------------------------------------
int
tmp
;
if
(
j
>
k
){
//swap into order
tmp
=
i
;
i
=
l
;
l
=
tmp
;
tmp
=
j
;
j
=
k
;
k
=
tmp
;
}
for
(
int
n
=
0
;
n
<
nbondeds
;
n
++
){
if
(
i
==
ATOMS
(
n
,
0
)
&&
j
==
ATOMS
(
n
,
1
)
&&
k
==
ATOMS
(
n
,
2
)
&&
l
==
ATOMS
(
n
,
3
)
){
return
n
;
}
}
return
ErrorReturnValue
;
}
/*
* We try to match i,j,k against the first 3 in a quartet, then
* against the next three. Then we check if there's a free slot
* in the fourth component and match the middle two components
*
* The last bit will not be needed as long as gromacs generates
* all torsions. But I think there are force fields that don't
* use all torsions.
*
* @return ErrorReturnValue if error; else particle index
*
**/
int
BrookBonded
::
_matchAngle
(
int
i
,
int
j
,
int
k
,
int
nbondeds
,
int
*
particles
,
int
*
flag
){
// ---------------------------------------------------------------------------------------
int
n
;
static
const
std
::
string
methodName
=
"BrookBonded::_matchAngle"
;
// ---------------------------------------------------------------------------------------
// validate i > k
if
(
i
>
k
){
if
(
getLog
()
){
(
void
)
fprintf
(
getLog
(),
"%s Invalid triplet %d-%d-%d
\n
"
,
methodName
.
c_str
(),
i
,
j
,
k
);
(
void
)
fflush
(
getLog
()
);
}
std
::
stringstream
message
;
message
<<
methodName
<<
" invalid triplet: "
<<
i
<<
"-"
<<
j
<<
"-"
<<
k
<<
std
::
endl
;
throw
OpenMMException
(
message
.
str
()
);
return
ErrorReturnValue
;
}
for
(
n
=
0
;
n
<
nbondeds
;
n
++
){
if
(
j
==
ATOMS
(
n
,
1
)
){
if
(
(
i
==
ATOMS
(
n
,
0
)
&&
k
==
ATOMS
(
n
,
2
))
||
(
i
==
ATOMS
(
n
,
2
)
&&
k
==
ATOMS
(
n
,
0
))
)
{
*
flag
=
0
;
return
n
;
}
}
else
if
(
j
==
ATOMS
(
n
,
2
)
){
if
(
i
==
ATOMS
(
n
,
1
)
){
if
(
ATOMS
(
n
,
3
)
==
-
1
||
k
==
ATOMS
(
n
,
3
)
){
ATOMS
(
n
,
3
)
=
k
;
*
flag
=
1
;
return
n
;
}
}
else
if
(
k
==
ATOMS
(
n
,
1
)
){
if
(
ATOMS
(
n
,
3
)
==
-
1
||
i
==
ATOMS
(
n
,
3
)
){
ATOMS
(
n
,
3
)
=
i
;
*
flag
=
1
;
return
n
;
}
}
}
}
return
ErrorReturnValue
;
}
/*
* flag = 0 means match i-j, 1 means j-k and 2 means k-l
* Again, like above, if we have uninitialized slots, we take em
*
* */
int
BrookBonded
::
_matchBond
(
int
i
,
int
j
,
int
nbondeds
,
int
*
particles
,
int
*
flag
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::_matchBond"
;
// ---------------------------------------------------------------------------------------
if
(
i
>
j
){
if
(
getLog
()
){
(
void
)
fprintf
(
getLog
(),
"%s invalid bond %d-%d
\n
"
,
methodName
.
c_str
(),
i
,
j
);
(
void
)
fflush
(
getLog
()
);
}
std
::
stringstream
message
;
message
<<
methodName
<<
" invalid bond "
<<
i
<<
"-"
<<
j
<<
std
::
endl
;
throw
OpenMMException
(
message
.
str
()
);
return
ErrorReturnValue
;
}
for
(
int
n
=
0
;
n
<
nbondeds
;
n
++
){
if
(
(
i
==
ATOMS
(
n
,
0
)
&&
j
==
ATOMS
(
n
,
1
)
)
||
(
i
==
ATOMS
(
n
,
1
)
&&
j
==
ATOMS
(
n
,
0
)
)
){
*
flag
=
0
;
return
n
;
}
//Try second spot
if
(
ATOMS
(
n
,
2
)
==
-
1
){
//One available spot
if
(
i
==
ATOMS
(
n
,
1
)
){
ATOMS
(
n
,
2
)
=
j
;
*
flag
=
1
;
return
n
;
}
if
(
j
==
ATOMS
(
n
,
1
)
){
ATOMS
(
n
,
2
)
=
i
;
*
flag
=
1
;
return
n
;
}
}
else
if
(
(
i
==
ATOMS
(
n
,
1
)
&&
j
==
ATOMS
(
n
,
2
)
)
||
(
i
==
ATOMS
(
n
,
2
)
&&
j
==
ATOMS
(
n
,
1
)
)
){
*
flag
=
1
;
return
n
;
}
//Try third spot
if
(
ATOMS
(
n
,
3
)
==
-
1
){
if
(
i
==
ATOMS
(
n
,
2
)
){
ATOMS
(
n
,
3
)
=
j
;
*
flag
=
2
;
return
n
;
}
if
(
j
==
ATOMS
(
n
,
2
)
){
ATOMS
(
n
,
3
)
=
i
;
*
flag
=
2
;
return
n
;
}
}
else
if
(
(
i
==
ATOMS
(
n
,
2
)
&&
j
==
ATOMS
(
n
,
3
)
)
||
(
i
==
ATOMS
(
n
,
3
)
&&
j
==
ATOMS
(
n
,
2
)
)
){
*
flag
=
2
;
return
n
;
}
}
return
ErrorReturnValue
;
}
int
BrookBonded
::
_matchPair
(
int
i
,
int
j
,
int
nbondeds
,
int
*
particles
){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookBonded::_matchPair";
// ---------------------------------------------------------------------------------------
for
(
int
n
=
0
;
n
<
nbondeds
;
n
++
){
//If there is an empty slot available:
if
(
ATOMS
(
n
,
0
)
==
-
1
){
//If one of i,j matches the l particle
if
(
ATOMS
(
n
,
3
)
==
i
){
ATOMS
(
n
,
0
)
=
j
;
return
n
;
}
if
(
ATOMS
(
n
,
3
)
==
j
){
ATOMS
(
n
,
0
)
=
i
;
return
n
;
}
}
//If the l-particle is available
if
(
ATOMS
(
n
,
3
)
==
-
1
){
if
(
ATOMS
(
n
,
0
)
==
i
){
ATOMS
(
n
,
3
)
=
j
;
return
n
;
}
if
(
ATOMS
(
n
,
0
)
==
j
){
ATOMS
(
n
,
3
)
=
i
;
return
n
;
}
}
//Both are unavailable, both much match
if
(
(
i
==
ATOMS
(
n
,
0
)
&&
j
==
ATOMS
(
n
,
3
)
)
||
(
i
==
ATOMS
(
n
,
3
)
&&
j
==
ATOMS
(
n
,
0
)
)
){
return
n
;
}
}
return
ErrorReturnValue
;
}
/**
* Setup Ryckaert-Bellemans parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param rbTorsionIndices the four particles connected by each Ryckaert-Bellemans torsion term
* @param rbTorsionParameters the coefficients (in order of increasing powers) for each Ryckaert-Bellemans torsion term
*
* @return nonzero value if error
*
*/
int
BrookBonded
::
_addRBTorsions
(
int
*
nbondeds
,
int
*
particles
,
float
*
params
[],
const
vector
<
vector
<
int
>
>&
rbTorsionIndices
,
const
vector
<
vector
<
double
>
>&
rbTorsionParameters
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::_addRBTorsions"
;
static
const
int
printOn
=
0
;
// ---------------------------------------------------------------------------------------
if
(
printOn
&&
getLog
()
){
(
void
)
fprintf
(
getLog
(),
"%s number of bonds=%d
\n
"
,
methodName
.
c_str
(),
rbTorsionIndices
.
size
()
);
}
for
(
unsigned
int
ii
=
0
;
ii
<
rbTorsionIndices
.
size
();
ii
++
){
vector
<
int
>
particlesIndices
=
rbTorsionIndices
[
ii
];
vector
<
double
>
rbParameters
=
rbTorsionParameters
[
ii
];
int
index
=
0
;
int
i
=
particlesIndices
[
index
++
];
int
j
=
particlesIndices
[
index
++
];
int
k
=
particlesIndices
[
index
++
];
int
l
=
particlesIndices
[
index
++
];
int
ibonded
=
_matchTorsion
(
i
,
j
,
k
,
l
,
*
nbondeds
,
particles
);
if
(
ibonded
<
0
){
ibonded
=
*
nbondeds
;
ATOMS
(
ibonded
,
0
)
=
i
;
ATOMS
(
ibonded
,
1
)
=
j
;
ATOMS
(
ibonded
,
2
)
=
k
;
ATOMS
(
ibonded
,
3
)
=
l
;
(
*
nbondeds
)
++
;
}
// note -- we are starting w/ index c1 not c0 -- c0 is not used
// to calculate the forces!
index
=
1
;
PARAMS
(
ibonded
,
0
,
0
)
=
static_cast
<
BrookOpenMMFloat
>
(
rbParameters
[
index
++
]
);
PARAMS
(
ibonded
,
0
,
1
)
=
static_cast
<
BrookOpenMMFloat
>
(
rbParameters
[
index
++
]
);
PARAMS
(
ibonded
,
0
,
2
)
=
static_cast
<
BrookOpenMMFloat
>
(
rbParameters
[
index
++
]
);
PARAMS
(
ibonded
,
0
,
3
)
=
static_cast
<
BrookOpenMMFloat
>
(
rbParameters
[
index
++
]
);
PARAMS
(
ibonded
,
1
,
0
)
=
static_cast
<
BrookOpenMMFloat
>
(
rbParameters
[
index
++
]
);
if
(
printOn
&&
getLog
()
){
(
void
)
fprintf
(
getLog
(),
" %d [%d %d %d %d] %.3e %.3e %.3e %.3e
\n
"
,
ibonded
,
i
,
j
,
k
,
l
,
rbParameters
[
0
],
rbParameters
[
1
],
rbParameters
[
2
],
rbParameters
[
3
],
rbParameters
[
4
],
rbParameters
[
5
]
);
}
}
return
DefaultReturnValue
;
}
/**
* Setup periodic torsion parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param periodicTorsionIndices the four particles connected by each periodic torsion term
* @param periodicTorsionParameters the force parameters (k, phase, periodicity) for each periodic torsion term
*
* @return nonzero value if error
*
*/
int
BrookBonded
::
_addPTorsions
(
int
*
nbondeds
,
int
*
particles
,
BrookOpenMMFloat
*
params
[],
const
vector
<
vector
<
int
>
>&
periodicTorsionIndices
,
const
vector
<
vector
<
double
>
>&
periodicTorsionParameters
){
// ---------------------------------------------------------------------------------------
static
const
BrookOpenMMFloat
DEG2RAD
=
(
BrookOpenMMFloat
)
(
M_PI
/
180.0
);
static
const
std
::
string
methodName
=
"BrookBonded::_addPTorsion"
;
static
const
int
printOn
=
0
;
// ---------------------------------------------------------------------------------------
FILE
*
log
=
getLog
();
if
(
printOn
){
log
=
log
?
log
:
stderr
;
(
void
)
fprintf
(
log
,
"%s npdih=%d
\n
"
,
methodName
.
c_str
(),
periodicTorsionIndices
.
size
()
);
(
void
)
fflush
(
log
);
}
for
(
unsigned
int
ii
=
0
;
ii
<
periodicTorsionIndices
.
size
();
ii
++
){
vector
<
int
>
particlesIndices
=
periodicTorsionIndices
[
ii
];
vector
<
double
>
pTParameters
=
periodicTorsionParameters
[
ii
];
int
index
=
0
;
int
i
=
particlesIndices
[
index
++
];
int
j
=
particlesIndices
[
index
++
];
int
k
=
particlesIndices
[
index
++
];
int
l
=
particlesIndices
[
index
++
];
int
ibonded
=
_matchTorsion
(
i
,
j
,
k
,
l
,
*
nbondeds
,
particles
);
if
(
ibonded
<
0
){
ibonded
=
*
nbondeds
;
ATOMS
(
ibonded
,
0
)
=
i
;
ATOMS
(
ibonded
,
1
)
=
j
;
ATOMS
(
ibonded
,
2
)
=
k
;
ATOMS
(
ibonded
,
3
)
=
l
;
(
*
nbondeds
)
++
;
}
// note: parameters 0 & 2 switched
PARAMS
(
ibonded
,
1
,
1
)
=
static_cast
<
BrookOpenMMFloat
>
(
pTParameters
[
2
]
);
PARAMS
(
ibonded
,
1
,
2
)
=
static_cast
<
BrookOpenMMFloat
>
(
pTParameters
[
1
]
);
PARAMS
(
ibonded
,
1
,
3
)
=
static_cast
<
BrookOpenMMFloat
>
(
pTParameters
[
0
]
);
if
(
printOn
){
(
void
)
fprintf
(
log
,
" %d [%d %d %d %d] %.3e %.3e %.3e
\n
"
,
ibonded
,
i
,
j
,
k
,
l
,
pTParameters
[
0
],
pTParameters
[
1
],
pTParameters
[
2
]
);
(
void
)
fflush
(
log
);
}
}
return
DefaultReturnValue
;
}
/**
* Setup angle bond parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param angleIndices the angle bond particle indices
* @param angleParameters the angle parameters (angle in radians, force constant)
*
* @return nonzero value if error
*
*/
int
BrookBonded
::
_addAngles
(
int
*
nbondeds
,
int
*
particles
,
float
*
params
[],
const
std
::
vector
<
std
::
vector
<
int
>
>&
angleIndices
,
const
std
::
vector
<
std
::
vector
<
double
>
>&
angleParameters
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::_addAngles"
;
static
const
int
printOn
=
0
;
// ---------------------------------------------------------------------------------------
if
(
printOn
&&
getLog
()
){
(
void
)
fprintf
(
getLog
(),
"%s nang=%d
\n
"
,
methodName
.
c_str
(),
angleIndices
.
size
()
);
}
// loop over bonds
for
(
unsigned
int
ii
=
0
;
ii
<
angleIndices
.
size
();
ii
++
){
vector
<
int
>
particlesIndices
=
angleIndices
[
ii
];
vector
<
double
>
angParameters
=
angleParameters
[
ii
];
int
index
=
0
;
int
i
=
particlesIndices
[
index
++
];
int
j
=
particlesIndices
[
index
++
];
int
k
=
particlesIndices
[
index
++
];
int
flag
;
int
ibonded
=
_matchAngle
(
i
,
j
,
k
,
*
nbondeds
,
particles
,
&
flag
);
if
(
ibonded
<
0
){
ibonded
=
*
nbondeds
;
ATOMS
(
ibonded
,
0
)
=
i
;
ATOMS
(
ibonded
,
1
)
=
j
;
ATOMS
(
ibonded
,
2
)
=
k
;
flag
=
0
;
(
*
nbondeds
)
++
;
}
PARAMS
(
ibonded
,
2
,
flag
*
2
)
=
static_cast
<
BrookOpenMMFloat
>
(
angParameters
[
0
]
);
PARAMS
(
ibonded
,
2
,
flag
*
2
+
1
)
=
static_cast
<
BrookOpenMMFloat
>
(
angParameters
[
1
]
);
if
(
printOn
&&
getLog
()
){
(
void
)
fprintf
(
getLog
(),
" %d [%d %d %d ] %.6e %.6e
\n
"
,
ibonded
,
i
,
j
,
k
,
angParameters
[
0
],
angParameters
[
1
]
);
}
}
return
DefaultReturnValue
;
}
/**
* Setup harmonic bond parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param bondIndices two harmonic bond particle indices
* @param bondParameters the force parameters (distance, k)
*
* @return nonzero value if error
*
*/
int
BrookBonded
::
_addBonds
(
int
*
nbondeds
,
int
*
particles
,
float
*
params
[],
const
vector
<
vector
<
int
>
>&
bondIndices
,
const
vector
<
vector
<
double
>
>&
bondParameters
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::_addBonds"
;
static
const
int
printOn
=
0
;
// ---------------------------------------------------------------------------------------
if
(
printOn
&&
getLog
()
){
(
void
)
fprintf
(
getLog
(),
"%s nbonds=%d
\n
"
,
methodName
.
c_str
(),
bondIndices
.
size
()
);
}
// loop over bonds
for
(
unsigned
int
ii
=
0
;
ii
<
bondIndices
.
size
();
ii
++
){
vector
<
int
>
particlesIndices
=
bondIndices
[
ii
];
vector
<
double
>
bndParameters
=
bondParameters
[
ii
];
int
index
=
0
;
int
i
=
particlesIndices
[
index
++
];
int
j
=
particlesIndices
[
index
++
];
// insure i < j
if
(
i
>
j
){
int
k
=
i
;
i
=
j
;
j
=
k
;
}
int
flag
;
int
ibonded
=
_matchBond
(
i
,
j
,
*
nbondeds
,
particles
,
&
flag
);
int
saveIbond
=
ibonded
;
if
(
ibonded
<
0
){
ibonded
=
*
nbondeds
;
ATOMS
(
ibonded
,
0
)
=
i
;
ATOMS
(
ibonded
,
1
)
=
j
;
flag
=
0
;
(
*
nbondeds
)
++
;
}
if
(
flag
<
2
){
PARAMS
(
ibonded
,
3
,
flag
*
2
)
=
static_cast
<
BrookOpenMMFloat
>
(
bndParameters
[
0
]
);
PARAMS
(
ibonded
,
3
,
flag
*
2
+
1
)
=
static_cast
<
BrookOpenMMFloat
>
(
bndParameters
[
1
]
);
}
else
{
PARAMS
(
ibonded
,
4
,
0
)
=
static_cast
<
BrookOpenMMFloat
>
(
bndParameters
[
0
]
);
PARAMS
(
ibonded
,
4
,
1
)
=
static_cast
<
BrookOpenMMFloat
>
(
bndParameters
[
1
]
);
}
if
(
printOn
&&
getLog
()
){
(
void
)
fprintf
(
getLog
(),
" %d (%5d) [%6d %6d ] flag=%2d %.3e %.3e
\n
"
,
ibonded
,
saveIbond
,
i
,
j
,
flag
,
bndParameters
[
0
],
bndParameters
[
1
]
);
}
}
return
DefaultReturnValue
;
}
/**
* Setup LJ/Coulomb 1-4 parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param charges array of charges
* @param bonded14Indices each element contains the indices of two particles whose nonbonded interactions should be reduced since
* they form a bonded 1-4 pair
* @param nonbondedParameters the nonbonded force parameters (charge, sigma, epsilon) for each particle
* @param log log reference
*
* @return nonzero value if error
*
*/
int
BrookBonded
::
_addPairs
(
int
*
nbondeds
,
int
*
particles
,
BrookOpenMMFloat
*
params
[],
BrookOpenMMFloat
*
charges
,
const
std
::
vector
<
std
::
vector
<
int
>
>&
bonded14Indices
,
const
std
::
vector
<
std
::
vector
<
double
>
>&
nonbondedParameters
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::_addPairs"
;
static
const
double
oneSixth
=
1.0
/
6.0
;
static
const
int
printOn
=
0
;
// ---------------------------------------------------------------------------------------
if
(
printOn
&&
getLog
()
){
(
void
)
fprintf
(
getLog
(),
"%s npairs=%d sz=%u %u
\n
"
,
methodName
.
c_str
(),
bonded14Indices
.
size
(),
bonded14Indices
.
size
(),
nonbondedParameters
.
size
()
);
fflush
(
getLog
()
);
}
for
(
unsigned
int
ii
=
0
;
ii
<
bonded14Indices
.
size
();
ii
++
){
int
i
=
bonded14Indices
[
ii
][
0
];
int
j
=
bonded14Indices
[
ii
][
1
];
int
ibonded
=
_matchPair
(
i
,
j
,
*
nbondeds
,
particles
);
if
(
ibonded
<
0
){
ibonded
=
*
nbondeds
;
ATOMS
(
ibonded
,
0
)
=
i
;
ATOMS
(
ibonded
,
3
)
=
j
;
(
*
nbondeds
)
++
;
}
vector
<
double
>
iParameters
=
nonbondedParameters
[
ii
];
PARAMS
(
ibonded
,
4
,
2
)
=
static_cast
<
BrookOpenMMFloat
>
(
iParameters
[
1
]
);
PARAMS
(
ibonded
,
4
,
3
)
=
static_cast
<
BrookOpenMMFloat
>
(
(
4.0
*
iParameters
[
2
])
);
// a little wasteful, but ...
charges
[
ibonded
]
=
(
BrookOpenMMFloat
)
iParameters
[
0
];
if
(
printOn
){
(
void
)
fprintf
(
getLog
(),
" %d [%d %d ] %.3e %.3e q=%.4f
\n
"
,
ibonded
,
i
,
j
,
iParameters
[
1
],
iParameters
[
2
],
charges
[
ibonded
]
);
}
}
return
DefaultReturnValue
;
}
/**
* Create and load inverse maps for bonded ixns
*
* @param nbondeds number of bonded entries
* @param nparticles number of particles
* @param particles arrays of particle indices (particles[numberOfBonds][4])
* @param platform BrookPlatform reference
* @param log log file reference (optional)
*
* @return nonzero value if error
*
*/
int
BrookBonded
::
_loadInvMaps
(
int
nbondeds
,
int
nparticles
,
int
*
particles
,
int
particleStreamWidth
,
int
particleStreamSize
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::_loadInvMaps"
;
static
int
printOn
=
0
;
double
dangleValue
=
0.0
;
FILE
*
log
=
NULL
;
// ---------------------------------------------------------------------------------------
printOn
=
(
printOn
&&
getLog
())
?
printOn
:
0
;
// get particle stream size
/*
const BrookStreamFactory& brookStreamFactory = dynamic_cast<const BrookStreamFactory&> (brookPlatform.getDefaultStreamFactory() );
int particleStreamWidth = brookStreamFactory.getDefaultParticleStreamWidth();
int particleStreamSize = brookPlatform.getStreamSize( getNumberOfParticles(), particleStreamWidth, NULL );
*/
_inverseMapStreamWidth
=
particleStreamWidth
;
// ---------------------------------------------------------------------------------------
// allocate temp memory
float4
**
invmaps
=
new
float4
*
[
getMaxInverseMapStreamCount
()];
float
*
block
=
new
float
[
4
*
getMaxInverseMapStreamCount
()
*
particleStreamSize
];
//memset( block, 0, 4*getMaxInverseMapStreamCount()*particleStreamSize*sizeof( float ) );
float
*
blockPtr
=
block
;
for
(
int
ii
=
0
;
ii
<
getMaxInverseMapStreamCount
();
ii
++
){
invmaps
[
ii
]
=
(
float4
*
)
blockPtr
;
blockPtr
+=
4
*
particleStreamSize
;
}
int
*
counts
=
new
int
[
particleStreamSize
];
// ---------------------------------------------------------------------------------------
// get inverse maps and load into streams
// create streams
// done independently from loading since for test cases some stream counts == 0, but kernels expect stream to
// have been created even though unused
// load streams -- initialize all streams even if unused since gather methods will still pick up
for
(
int
ii
=
0
;
ii
<
getNumberOfForceStreams
();
ii
++
){
for
(
int
jj
=
0
;
jj
<
getMaxInverseMapStreamCount
(
ii
);
jj
++
){
_inverseStreamMaps
[
ii
][
jj
]
=
new
BrookFloatStreamInternal
(
BrookCommon
::
BondedInverseMapStreams
,
particleStreamSize
,
particleStreamWidth
,
BrookStreamInternal
::
Float4
,
dangleValue
);
}
}
if
(
printOn
){
log
=
getLog
();
(
void
)
fprintf
(
log
,
"%s force stream strms=%d nbondeds=%d max counts=[%d %d %d %d] strSz&Wd=%d %d
\n
"
,
methodName
.
c_str
(),
getNumberOfForceStreams
(),
nbondeds
,
getMaxInverseMapStreamCount
(
0
),
getMaxInverseMapStreamCount
(
1
),
getMaxInverseMapStreamCount
(
2
),
getMaxInverseMapStreamCount
(
3
),
particleStreamSize
,
particleStreamWidth
);
(
void
)
fflush
(
log
);
}
// load data
for
(
int
ii
=
0
;
ii
<
getNumberOfForceStreams
();
ii
++
){
for
(
int
jj
=
0
;
jj
<
4
*
getMaxInverseMapStreamCount
()
*
particleStreamSize
;
jj
++
){
block
[
jj
]
=
-
1.0
f
;
}
//(void) fprintf( stderr, "%s _gpuCalcInvMap %d getInverseMapStreamCount=%d\n", methodName.c_str(), ii, getInverseMapStreamCount( ii ) ); (void) fflush( log );
_gpuCalcInvMap
(
ii
,
4
,
nbondeds
,
nparticles
,
particles
,
getMaxInverseMapStreamCount
(
ii
),
counts
,
invmaps
,
&
(
_inverseMapStreamCount
[
ii
])
);
//_gpuPrintInvMaps( _inverseMapStreamCount[ii], nparticles, counts, invmaps, stderr );
_validateInverseMapStreamCount
(
ii
,
_inverseMapStreamCount
[
ii
]
);
for
(
int
jj
=
0
;
jj
<
_inverseMapStreamCount
[
ii
];
jj
++
){
_inverseStreamMaps
[
ii
][
jj
]
->
loadFromArray
(
invmaps
[
jj
]
);
if
(
printOn
){
FILE
*
log
=
stderr
;
(
void
)
fprintf
(
log
,
"%s inverseMap stream strms=%d count=%d index=%d %d InverseMapStreamCount[ii]=%d max=%d
\n
"
,
methodName
.
c_str
(),
getNumberOfForceStreams
(),
_inverseMapStreamCount
[
ii
],
ii
,
jj
,
getInverseMapStreamCount
(
ii
),
getMaxInverseMapStreamCount
(
ii
)
);
for
(
int
kk
=
0
;
kk
<
particleStreamSize
;
kk
++
){
(
void
)
fprintf
(
log
,
"%8d [ %.1f %.1f %.1f %.1f]
\n
"
,
kk
,
invmaps
[
jj
][
kk
].
x
,
invmaps
[
jj
][
kk
].
y
,
invmaps
[
jj
][
kk
].
z
,
invmaps
[
jj
][
kk
].
w
);
}
}
}
// for small systems, must all initialize inverse maps to negative values in order to
// keep invalid entries from being included in forces
if
(
_inverseMapStreamCount
[
ii
]
<
getMaxInverseMapStreamCount
(
ii
)
){
for
(
int
jj
=
0
;
jj
<
4
*
particleStreamSize
;
jj
++
){
block
[
jj
]
=
-
1.0
f
;
}
for
(
int
jj
=
_inverseMapStreamCount
[
ii
];
jj
<
getMaxInverseMapStreamCount
(
ii
);
jj
++
){
_inverseStreamMaps
[
ii
][
jj
]
->
loadFromArray
(
invmaps
[
0
]
);
}
}
}
// diagnostics
if
(
printOn
){
(
void
)
fprintf
(
log
,
"%s done
\n
"
,
methodName
.
c_str
()
);
(
void
)
fflush
(
log
);
}
// free memory
delete
[]
counts
;
delete
[]
invmaps
[
0
];
delete
[]
invmaps
;
return
DefaultReturnValue
;
}
/*
* Setup for bonded ixns
*
* @param numberOfParticles number of particles
* @param bondIndices vector of vector of harmonic bond indices -- one entry each bond (2 particles )
* @param bondParameters vector of vector of harmonic bond parameters -- one entry each bond (2 parameters)
* @param angleIndices vector of vector of angle bond indices -- one entry each bond (3 particles )
* @param angleParameters vector of vector of angle bond parameters -- one entry each bond (2 parameters)
* @param periodicTorsionIndices vector of vector of periodicTorsionIndices bond indices -- one entry each bond (4 particles )
* @param periodicTorsionParameters vector of vector of periodicTorsionParameters bond parameters -- one entry each bond (3 parameters)
* @param rbTorsionIndices vector of vector of rb torsion bond indices -- one entry each bond (4 particles )
* @param rbTorsionParameters vector of vector of rb torsion bond parameters -- one entry each bond (5 parameters)
* @param bonded14Indices vector of vector of Lennard-Jones 14 particle indices -- one entry each bond (2 particles )
* @param nonbondedParameters vector of vector of Lennard-Jones 14 parameters -- one entry each bond (3 parameters)
* @param platform Brook platform reference
*
* @return always 1
*
* We go through the interactions in the following order
* torsions
* angles
* 14 interactions
* bonds
* For each new interaction, we try to fit it in with
* those already in. This may not necessarily result in
* the optimal fit, but should not be too bad.
* */
int
BrookBonded
::
setup
(
int
numberOfParticles
,
BrookBondParameters
*
harmonicBondBrookBondParameters
,
BrookBondParameters
*
harmonicAngleBrookBondParameters
,
BrookBondParameters
*
periodicTorsionBrookBondParameters
,
BrookBondParameters
*
rbTorsionBrookBondParameters
,
BrookBondParameters
*
nonBonded14ForceParameters
,
int
particleStreamWidth
,
int
particleStreamSize
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::setup"
;
static
int
printOn
=
0
;
double
dangleValue
=
0.0
;
FILE
*
log
;
// ---------------------------------------------------------------------------------------
//setLog( stderr );
printOn
=
(
printOn
&&
getLog
())
?
printOn
:
0
;
if
(
printOn
){
log
=
getLog
();
(
void
)
fprintf
(
log
,
"%s particles=%d
\n
[%p %p %p %p %p] (bond, angle, pd, rb, 14)
\n
"
"StreamW=%d StreamSz=%d
\n
"
,
methodName
.
c_str
(),
numberOfParticles
,
harmonicBondBrookBondParameters
,
harmonicAngleBrookBondParameters
,
periodicTorsionBrookBondParameters
,
rbTorsionBrookBondParameters
,
nonBonded14ForceParameters
,
particleStreamWidth
,
particleStreamSize
);
fflush
(
log
);
}
_numberOfParticles
=
numberOfParticles
;
// check that particle indices & parameters agree
// allocate temp memory
int
maxBonds
=
10
*
numberOfParticles
;
int
*
particles
=
new
int
[
5
*
maxBonds
];
float
*
charges
=
new
BrookOpenMMFloat
[
maxBonds
];
BrookOpenMMFloat
**
params
=
new
BrookOpenMMFloat
*
[
getNumberOfParameterStreams
()];
for
(
int
ii
=
0
;
ii
<
getNumberOfParameterStreams
();
ii
++
){
params
[
ii
]
=
new
BrookOpenMMFloat
[
4
*
maxBonds
];
}
// ---------------------------------------------------------------------------------------
// build streams
// const BrookStreamFactory& brookStreamFactory = dynamic_cast<const BrookStreamFactory&> (brookPlatform.getDefaultStreamFactory() );
// int particleStreamWidth = brookStreamFactory.getDefaultParticleStreamWidth();
// Initialize all particle indices to -1 to indicate empty slots
// All parameters must be initialized to values that will
// produce zero for the corresponding force.
memset
(
charges
,
0
,
maxBonds
*
sizeof
(
BrookOpenMMFloat
)
);
for
(
int
ii
=
0
;
ii
<
maxBonds
;
ii
++
){
ATOMS
(
ii
,
0
)
=
-
1
;
ATOMS
(
ii
,
1
)
=
-
1
;
ATOMS
(
ii
,
2
)
=
-
1
;
ATOMS
(
ii
,
3
)
=
-
1
;
for
(
int
jj
=
0
;
jj
<
getNumberOfParameterStreams
();
jj
++
){
PARAMS
(
ii
,
jj
,
0
)
=
0.0
;
PARAMS
(
ii
,
jj
,
1
)
=
0.0
;
PARAMS
(
ii
,
jj
,
2
)
=
0.0
;
PARAMS
(
ii
,
jj
,
3
)
=
0.0
;
}
//Set sigma negative to indicate no pair
PARAMS
(
ii
,
4
,
2
)
=
-
1.0
;
}
// nbondeds tracks number of ixn
int
nbondeds
=
0
;
if
(
rbTorsionBrookBondParameters
){
_addRBTorsions
(
&
nbondeds
,
particles
,
params
,
rbTorsionBrookBondParameters
->
getParticleIndices
(),
rbTorsionBrookBondParameters
->
getBondParameters
()
);
}
if
(
periodicTorsionBrookBondParameters
){
_addPTorsions
(
&
nbondeds
,
particles
,
params
,
periodicTorsionBrookBondParameters
->
getParticleIndices
(),
periodicTorsionBrookBondParameters
->
getBondParameters
()
);
}
if
(
harmonicAngleBrookBondParameters
){
_addAngles
(
&
nbondeds
,
particles
,
params
,
harmonicAngleBrookBondParameters
->
getParticleIndices
(),
harmonicAngleBrookBondParameters
->
getBondParameters
()
);
}
if
(
harmonicBondBrookBondParameters
){
_addBonds
(
&
nbondeds
,
particles
,
params
,
harmonicBondBrookBondParameters
->
getParticleIndices
(),
harmonicBondBrookBondParameters
->
getBondParameters
()
);
}
if
(
nonBonded14ForceParameters
){
_addPairs
(
&
nbondeds
,
particles
,
params
,
charges
,
nonBonded14ForceParameters
->
getParticleIndices
(),
nonBonded14ForceParameters
->
getBondParameters
()
);
}
// ---------------------------------------------------------------------------------------
// check that number of bonds not too large for memory allocated
if
(
nbondeds
>=
maxBonds
){
std
::
stringstream
message
;
message
<<
methodName
<<
" number of bonds="
<<
nbondeds
<<
" is greater than maxBonds="
<<
maxBonds
<<
" numberOfParticles="
<<
numberOfParticles
;
throw
OpenMMException
(
message
.
str
()
);
}
else
if
(
nbondeds
<
1
){
// return if no bonds
if
(
printOn
||
getLog
()
){
(
void
)
fprintf
(
getLog
(),
"%s WARNING: particles=%d number of bonds=%d maxBonds=%d
\n
"
,
methodName
.
c_str
(),
numberOfParticles
,
nbondeds
,
maxBonds
);
}
_setupCompleted
=
1
;
return
DefaultReturnValue
;
}
else
if
(
printOn
){
(
void
)
fprintf
(
log
,
"%s particles=%d number of bonds=%d maxBonds=%d
\n
"
,
methodName
.
c_str
(),
numberOfParticles
,
nbondeds
,
maxBonds
);
(
void
)
fflush
(
log
);
}
// ---------------------------------------------------------------------------------------
// charge stream
_chargeStream
=
new
BrookFloatStreamInternal
(
BrookCommon
::
BondedChargeStream
,
nbondeds
,
particleStreamWidth
,
BrookStreamInternal
::
Float
,
dangleValue
);
// ---------------------------------------------------------------------------------------
// particle indices stream
_particleIndicesStream
=
new
BrookFloatStreamInternal
(
BrookCommon
::
BondedParticleIndicesStream
,
nbondeds
,
particleStreamWidth
,
BrookStreamInternal
::
Float4
,
dangleValue
);
int
*
buffer
=
new
int
[
4
*
_particleIndicesStream
->
getStreamSize
()];
memset
(
buffer
,
0
,
sizeof
(
int
)
*
4
*
_particleIndicesStream
->
getStreamSize
()
);
int
index
=
0
;
for
(
int
ii
=
0
;
ii
<
nbondeds
;
ii
++
){
for
(
int
jj
=
0
;
jj
<
4
;
jj
++
){
buffer
[
index
++
]
=
ATOMS
(
ii
,
jj
);
//(void) fprintf( getLog(), "%s particleIndices %d %d %d buffer=%d particles=%d\n", methodName.c_str(), ii, jj, index, buffer[index-1], ATOMS( ii, jj ) );
}
}
_particleIndicesStream
->
loadFromArray
(
buffer
,
BrookStreamInternal
::
Integer
);
delete
[]
buffer
;
// ---------------------------------------------------------------------------------------
_chargeStream
->
loadFromArray
(
charges
);
// ---------------------------------------------------------------------------------------
// bonded parameters
for
(
int
ii
=
0
;
ii
<
getNumberOfParameterStreams
();
ii
++
){
_bondedParameters
[
ii
]
=
new
BrookFloatStreamInternal
(
BrookCommon
::
BondedParametersStream
,
nbondeds
,
particleStreamWidth
,
BrookStreamInternal
::
Float4
,
dangleValue
);
_bondedParameters
[
ii
]
->
loadFromArray
(
params
[
ii
]
);
}
// ---------------------------------------------------------------------------------------
// printOn stuff
if
(
printOn
){
(
void
)
fprintf
(
log
,
"%s nbondeds=%d strDim [%d %d ] sz=%d
\n
"
,
methodName
.
c_str
(),
nbondeds
,
_particleIndicesStream
->
getStreamWidth
(),
_particleIndicesStream
->
getStreamHeight
(),
_particleIndicesStream
->
getStreamSize
()
);
(
void
)
fflush
(
log
);
int
kIndex
=
0
;
int
jIndex
=
1
;
int
iIndex
=
2
;
int
lIndex
=
3
;
int
mIndex
=
4
;
/*
* float4 parm0 (rbc[1], rbc[2], rbc[3], rbc[4])
* float4 parm1 (rbc[5], cp, phi, mult) latter three are for pdih
* float4 parm2 (theta, k, theta, k ) angles i-j-k and j-k-l
* float4 parm3 (x0, k, x0, k) bonds i-j, j-k
* float4 parm4 (x0, k, sig14, eps14) bond k-l, i-l
*/
(
void
)
fprintf
(
log
,
"
\n
Params
\n
"
);
int
index
=
0
;
for
(
int
ii
=
0
;
ii
<
4
*
nbondeds
;
ii
+=
4
,
index
++
){
// #define PARAMS(X,Y,Z) (params[(Y)][4*(X) + Z])
(
void
)
fprintf
(
log
,
"
\n
%4d [%4d %4d %4d %4d]
\n
"
" rb[%10.6f %10.6f %10.6f %10.6f %10.6f]
\n
"
" phi[%10.6f %6.1f %5.1f]
\n
"
" ang[%6.3f %8.2f] [%6.3f %8.2f]
\n
"
" h[%8.5f %14.6e] [%8.5f %14.6e] [%8.5f %14.6e]
\n
"
" 14[%15.6e %15.6e] q14=%15.6e
\n
"
,
index
,
ATOMS
(
index
,
0
),
ATOMS
(
index
,
1
),
ATOMS
(
index
,
2
),
ATOMS
(
index
,
3
),
params
[
kIndex
][
ii
],
params
[
kIndex
][
ii
+
1
],
params
[
kIndex
][
ii
+
2
],
params
[
kIndex
][
ii
+
3
],
params
[
jIndex
][
ii
],
params
[
jIndex
][
ii
+
1
],
params
[
jIndex
][
ii
+
2
],
params
[
jIndex
][
ii
+
3
],
params
[
iIndex
][
ii
],
params
[
iIndex
][
ii
+
1
],
params
[
iIndex
][
ii
+
2
],
params
[
iIndex
][
ii
+
3
],
params
[
lIndex
][
ii
],
params
[
lIndex
][
ii
+
1
],
params
[
lIndex
][
ii
+
2
],
params
[
lIndex
][
ii
+
3
],
params
[
mIndex
][
ii
],
params
[
mIndex
][
ii
+
1
],
params
[
mIndex
][
ii
+
2
],
params
[
mIndex
][
ii
+
3
],
charges
[
index
]
);
}
}
// load inverse maps to streams
if
(
printOn
){
(
void
)
fprintf
(
log
,
"
\n
_loadInvMaps %d %d %d %d
\n
"
,
nbondeds
,
getNumberOfParticles
(),
particleStreamWidth
,
particleStreamSize
);
(
void
)
fflush
(
getLog
()
);
}
_loadInvMaps
(
nbondeds
,
getNumberOfParticles
(),
particles
,
particleStreamWidth
,
particleStreamSize
);
// ---------------------------------------------------------------------------------------
// free memory
for
(
int
ii
=
0
;
ii
<
getNumberOfParameterStreams
();
ii
++
){
delete
[]
params
[
ii
];
}
delete
[]
params
;
delete
[]
particles
;
delete
[]
charges
;
// initialize output streams
for
(
int
ii
=
0
;
ii
<
getNumberOfForceStreams
();
ii
++
){
_bondedForceStreams
[
ii
]
=
new
BrookFloatStreamInternal
(
BrookCommon
::
UnrolledForceStream
,
nbondeds
,
particleStreamWidth
,
BrookStreamInternal
::
Float3
,
dangleValue
);
}
_setupCompleted
=
1
;
return
DefaultReturnValue
;
}
/*
* Get contents of object
*
*
* @param level level of dump
*
* @return string containing contents
*
* */
std
::
string
BrookBonded
::
getContentsString
(
int
level
)
const
{
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::getContentsString"
;
static
const
unsigned
int
MAX_LINE_CHARS
=
256
;
char
value
[
MAX_LINE_CHARS
];
static
const
char
*
Set
=
"Set"
;
static
const
char
*
NotSet
=
"Not set"
;
// ---------------------------------------------------------------------------------------
std
::
stringstream
message
;
std
::
string
tab
=
" "
;
#ifdef _MSC_VER
#define LOCAL_SPRINTF(a,b,c) sprintf_s( (a), MAX_LINE_CHARS, (b), (c) );
#define LOCAL_2_SPRINTF(a,b,c,d) sprintf_s( (a), MAX_LINE_CHARS, (b), (c), (d) );
#else
#define LOCAL_SPRINTF(a,b,c) sprintf( (a), (b), (c) );
#define LOCAL_2_SPRINTF(a,b,c,d) sprintf( (a), (b), (c), (d) );
#endif
(
void
)
LOCAL_SPRINTF
(
value
,
"%d"
,
getNumberOfParticles
()
);
message
<<
_getLine
(
tab
,
"Number of particles:"
,
value
);
(
void
)
LOCAL_SPRINTF
(
value
,
"%d"
,
getInverseMapStreamWidth
()
);
message
<<
_getLine
(
tab
,
"Inverse map stream width:"
,
value
);
/*
(void) LOCAL_SPRINTF( value, "%d", getParticleStreamWidth() );
message << _getLine( tab, "Particle stream width:", value );
(void) LOCAL_SPRINTF( value, "%d", getParticleStreamHeight() );
message << _getLine( tab, "Particle stream height:", value );
(void) LOCAL_SPRINTF( value, "%d", getParticleStreamSize() );
message << _getLine( tab, "Particle stream size:", value );
*/
(
void
)
LOCAL_SPRINTF
(
value
,
"%d"
,
getNumberOfParameterStreams
()
);
message
<<
_getLine
(
tab
,
"Number of parameter streams:"
,
value
);
for
(
int
ii
=
0
;
ii
<
getNumberOfParameterStreams
();
ii
++
){
char
description
[
256
];
(
void
)
LOCAL_SPRINTF
(
description
,
"Parameter stream %d"
,
ii
);
message
<<
_getLine
(
tab
,
description
,
(
isParameterStreamSet
(
ii
)
?
Set
:
NotSet
)
);
}
(
void
)
LOCAL_SPRINTF
(
value
,
"%d"
,
getMaxInverseMapStreamCount
()
)
message
<<
_getLine
(
tab
,
"Max inverseMap count:"
,
value
);
for
(
int
ii
=
0
;
ii
<
getNumberOfForceStreams
();
ii
++
){
char
description
[
256
];
(
void
)
LOCAL_SPRINTF
(
description
,
"Inverse map count %d"
,
ii
);
std
::
string
checkInverseMap
=
checkInverseMapStream
(
ii
);
(
void
)
LOCAL_2_SPRINTF
(
value
,
"%d %s"
,
getInverseMapStreamCount
(
ii
),
checkInverseMap
.
c_str
()
);
message
<<
_getLine
(
tab
,
description
,
value
);
}
message
<<
_getLine
(
tab
,
"Log:"
,
(
getLog
()
?
Set
:
NotSet
)
);
message
<<
_getLine
(
tab
,
"Particle indices stream:"
,
(
getParticleIndicesStream
()
?
Set
:
NotSet
)
);
//message << _getLine( tab, "Charge stream:", (getChargeStream() ? Set : NotSet) );
(
void
)
LOCAL_SPRINTF
(
value
,
"%d"
,
getNumberOfForceStreams
()
);
message
<<
_getLine
(
tab
,
"Number of force streams:"
,
value
);
for
(
int
ii
=
0
;
ii
<
getNumberOfForceStreams
();
ii
++
){
char
description
[
256
];
(
void
)
LOCAL_SPRINTF
(
description
,
"Force stream %d"
,
ii
);
message
<<
_getLine
(
tab
,
description
,
(
isForceStreamSet
(
ii
)
?
Set
:
NotSet
)
);
}
#undef LOCAL_SPRINTF
#undef LOCAL_2_SPRINTF
return
message
.
str
();
}
/*
* Helper functions for building inverse maps for
* torsions, impropers and angles.
*
* For each particle, calculates the positions at which it's
* forces are to be picked up from and stores the position
* in the appropriate index.
*
* Input: number of torsions, the particle indices, and a flag indicating
* whether we're doing i(0), j(1), k(2) or l(3)
* Output: an array of counts per particle
* arrays of inversemaps
* nimaps - the number of invmaps actually used.
*
* @param posflag 0-niparticles-1
* @param niparticles 3 for angles, 4 for torsions, impropers
* @param nints number of interactions
* @param nparticles number of particles
* @param *particles gromacs interaction list
* @param nmaps maximum number of inverse maps
* @param counts[] output counts of how many places each particle occurs
* @param *invmaps[] output array of nmaps inverse maps
* @param *nimaps, output max number of inverse maps actually used
*
* @return DefaultReturnValue, unless error in which case exits w/ OpenMM exception
*
**/
int
BrookBonded
::
_gpuCalcInvMap
(
int
posflag
,
int
niparticles
,
int
nints
,
int
nparticles
,
int
*
particles
,
int
nmaps
,
int
counts
[],
float4
*
invmaps
[],
int
*
nimaps
){
// ---------------------------------------------------------------------------------------
int
i
,
j
;
int
particle
;
int
mapnum
,
mapcomp
;
static
const
std
::
string
methodName
=
"BrookBonded::_gpuCalcInvMap"
;
static
const
unsigned
int
MAX_LINE_CHARS
=
256
;
//char value[MAX_LINE_CHARS];
static
const
char
*
Set
=
"Set"
;
static
const
char
*
NotSet
=
"Not set"
;
int
printOn
=
0
;
FILE
*
log
;
int
particleRange
[
2
]
=
{
90000000
,
-
90000000
};
int
mapnumRange
[
2
]
=
{
90000000
,
-
90000000
};
// ---------------------------------------------------------------------------------------
if
(
printOn
&&
getLog
()
){
log
=
getLog
();
}
else
{
printOn
=
0
;
}
memset
(
counts
,
0
,
sizeof
(
int
)
*
nparticles
);
for
(
i
=
0
;
i
<
nmaps
;
i
++
){
for
(
j
=
0
;
j
<
nparticles
;
j
++
){
invmaps
[
i
][
j
]
=
float4
(
-
1.0
,
-
1.0
,
-
1.0
,
-
1.0
);
}
}
//This will hold the number of imaps actually used
*
nimaps
=
-
1
;
//Now note down the positions where each particle occurs
if
(
printOn
){
(
void
)
fprintf
(
log
,
"%s: pos=%d ni=%d nints=%d nparticles=%d nmaps=<%d>
\n
"
,
methodName
.
c_str
(),
posflag
,
niparticles
,
nints
,
nparticles
,
nmaps
);
(
void
)
fflush
(
log
);
}
for
(
i
=
0
;
i
<
nints
;
i
++
){
//This is our particle
particle
=
particles
[
(
niparticles
+
1
)
*
i
+
posflag
+
1
];
//Special for merged bondeds
if
(
particle
==
-
1
){
continue
;
}
if
(
particle
<
particleRange
[
0
]
){
particleRange
[
0
]
=
particle
;
}
if
(
particle
>
particleRange
[
1
]
){
particleRange
[
1
]
=
particle
;
}
//Check to make sure we're inside the limits
if
(
counts
[
particle
]
>
nmaps
*
4
){
if
(
printOn
){
(
void
)
fprintf
(
log
,
"%s Particle %d has too many proper torsions (%d, max %d)
\n
"
,
methodName
.
c_str
(),
particle
,
counts
[
particle
],
nmaps
*
4
);
(
void
)
fflush
(
log
);
}
std
::
stringstream
message
;
message
<<
methodName
<<
" Particle "
<<
particle
<<
" has too many proper torsions; valid range:("
<<
counts
[
particle
]
<<
", "
<<
nmaps
*
4
<<
")"
;
throw
OpenMMException
(
message
.
str
()
);
}
//Which invmap will this go into
mapnum
=
counts
[
particle
]
/
4
;
if
(
mapnum
>
*
nimaps
)
*
nimaps
=
mapnum
;
//Which component will it be
mapcomp
=
counts
[
particle
]
%
4
;
//Set it
//This is silly, but otherwise I have to declare it as float*
//and things get even more confusing. :)
switch
(
mapcomp
){
case
0
:
invmaps
[
mapnum
][
particle
].
x
=
(
float
)
i
;
break
;
case
1
:
invmaps
[
mapnum
][
particle
].
y
=
(
float
)
i
;
break
;
case
2
:
invmaps
[
mapnum
][
particle
].
z
=
(
float
)
i
;
break
;
case
3
:
invmaps
[
mapnum
][
particle
].
w
=
(
float
)
i
;
break
;
default:
if
(
printOn
){
(
void
)
fprintf
(
log
,
"mapcomp %d invalid -- impossible!
\n
"
,
mapcomp
);
(
void
)
fflush
(
log
);
}
std
::
stringstream
message
;
message
<<
methodName
<<
" mapcomp "
<<
mapcomp
<<
" invalid -- actually impossible!"
;
throw
OpenMMException
(
message
.
str
()
);
break
;
}
counts
[
particle
]
++
;
if
(
mapnum
<
mapnumRange
[
0
]
){
mapnumRange
[
0
]
=
mapnum
;
}
if
(
mapnum
>
mapnumRange
[
1
]
){
mapnumRange
[
1
]
=
mapnum
;
}
//fprintf( gpu->log, "%d particle=%d mapcomp=%d counts[]=%d mapnum=%d\n", i, particle, mapcomp, counts[particle], mapnum );
}
(
*
nimaps
)
++
;
if
(
printOn
){
(
void
)
fprintf
(
log
,
"%s mnmaps=%d Ranges: particle [%d %d] mapnum [%d %d]
\n
"
,
methodName
.
c_str
(),
*
nimaps
,
particleRange
[
0
],
particleRange
[
1
],
mapnumRange
[
0
],
mapnumRange
[
1
]
);
(
void
)
fflush
(
log
);
}
return
DefaultReturnValue
;
}
void
BrookBonded
::
_gpuPrintInvMaps
(
int
nmaps
,
int
nparticles
,
int
counts
[],
float4
*
invmap
[],
FILE
*
logFile
){
int
i
;
int
j
;
for
(
i
=
0
;
i
<
nparticles
;
i
++
){
fprintf
(
logFile
,
"%d %d "
,
i
,
counts
[
i
]
);
for
(
j
=
0
;
j
<
nmaps
;
j
++
){
fprintf
(
logFile
,
"%6.0f %6.0f %6.0f %6.0f"
,
invmap
[
j
][
i
].
x
,
invmap
[
j
][
i
].
y
,
invmap
[
j
][
i
].
z
,
invmap
[
j
][
i
].
w
);
}
fprintf
(
logFile
,
"
\n
"
);
}
}
/* We are still plagued by kernel call overheads. This is for a big fat
* merged inverse gather kernel:
* Since we have 32 bit floats, we have 23 bits of mantissa or the largest
* integer we can represent is 2^23. So it should be quite safe to add
* 100000 * n to the index where n is the stream in which we should do the
* lookup. This assumes that nints < 100000, preferably nints << 100000
* which should always be true
* */
int
BrookBonded
::
_gpuCalcInvMap_merged
(
int
nints
,
//number of interactions
int
nparticles
,
//number of particles
int
*
particles
,
//ijkl,ijkl,ijkl...
int
nmaps
,
//maximum number of inverse maps
int
counts
[],
//output counts of how many places each particle occurs
float4
*
invmaps
[],
//output array of nmaps inverse maps
int
*
nimaps
//output max number of inverse maps actually used
){
int
i
,
j
;
int
particle
;
int
mapnum
,
mapcomp
;
int
pos
;
for
(
i
=
0
;
i
<
nparticles
;
i
++
)
counts
[
i
]
=
0
;
for
(
i
=
0
;
i
<
nmaps
;
i
++
){
for
(
j
=
0
;
j
<
nparticles
;
j
++
){
invmaps
[
i
][
j
]
=
float4
(
-
1.0
,
-
1.0
,
-
1.0
,
-
1.0
);
}
}
//This will hold the number of imaps actually used
*
nimaps
=
-
1
;
//For each particle
for
(
i
=
0
;
i
<
nints
;
i
++
){
for
(
j
=
0
;
j
<
4
;
j
++
){
particle
=
particles
[
i
*
4
+
j
];
if
(
particle
==
-
1
){
//Nothing to be done for this particle, go to next
continue
;
}
//Which map
mapnum
=
counts
[
particle
]
/
4
;
//Make sure we have space
if
(
mapnum
>=
nmaps
){
printf
(
"Particle %d has too many bondeds(%d, max %d)
\n
"
,
particle
,
counts
[
particle
],
nmaps
*
4
);
return
0
;
}
if
(
mapnum
>
*
nimaps
){
*
nimaps
=
mapnum
;
}
//Which component
mapcomp
=
counts
[
particle
]
%
4
;
//Encode target stream and position
pos
=
100000
*
j
+
i
;
switch
(
mapcomp
){
case
0
:
invmaps
[
mapnum
][
particle
].
x
=
(
float
)
pos
;
break
;
case
1
:
invmaps
[
mapnum
][
particle
].
y
=
(
float
)
pos
;
break
;
case
2
:
invmaps
[
mapnum
][
particle
].
z
=
(
float
)
pos
;
break
;
case
3
:
invmaps
[
mapnum
][
particle
].
w
=
(
float
)
pos
;
break
;
}
counts
[
particle
]
++
;
}
}
(
*
nimaps
)
++
;
return
1
;
}
/* Repacks the invmap streams for more efficient access in the
* merged inverse gather kernel
*
* buf should be nimaps * nparticles large.
* */
int
BrookBonded
::
_gpuRepackInvMap_merged
(
int
nparticles
,
int
nmaps
,
int
*
counts
,
float4
*
invmaps
[],
float4
*
buf
){
int
i
,
j
;
int
nmaps_i
;
for
(
i
=
0
;
i
<
nparticles
;
i
++
){
for
(
j
=
0
;
j
<
nmaps
;
j
++
){
buf
[
i
+
j
*
nparticles
]
=
float4
(
-
1.0
f
,
-
1.0
f
,
-
1.0
f
,
-
1.0
f
);
}
}
for
(
i
=
0
;
i
<
nparticles
;
i
++
){
nmaps_i
=
counts
[
i
]
/
4
;
if
(
counts
[
i
]
%
4
)
nmaps_i
++
;
for
(
j
=
0
;
j
<
nmaps_i
;
j
++
){
buf
[
i
+
j
*
nparticles
]
=
invmaps
[
j
][
i
];
}
}
return
1
;
}
/**
* Compute forces
*
*/
void
BrookBonded
::
computeForces
(
BrookStreamImpl
&
positionStream
,
BrookStreamImpl
&
forceStream
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookBonded::computeForces"
;
static
int
printOn
=
0
;
FILE
*
log
;
static
const
int
I_Stream
=
0
;
static
const
int
J_Stream
=
1
;
static
const
int
K_Stream
=
2
;
static
const
int
L_Stream
=
3
;
static
const
int
MaxErrorMessages
=
2
;
static
int
ErrorMessages
=
0
;
// ---------------------------------------------------------------------------------------
if
(
printOn
&&
getLog
()
){
log
=
getLog
();
}
else
{
printOn
=
0
;
}
// bonded
float
epsfac
=
(
float
)
(
getCoulombFactor
());
float
width
=
(
float
)
(
getInverseMapStreamWidth
());
// bonded forces
BrookFloatStreamInternal
**
bondedParameters
=
getBondedParameterStreams
();
BrookFloatStreamInternal
**
bondedForceStreams
=
getBondedForceStreams
();
BrookFloatStreamInternal
**
inverseStreamMaps
[
4
];
inverseStreamMaps
[
0
]
=
getInverseStreamMapsStreams
(
0
);
inverseStreamMaps
[
1
]
=
getInverseStreamMapsStreams
(
1
);
inverseStreamMaps
[
2
]
=
getInverseStreamMapsStreams
(
2
);
inverseStreamMaps
[
3
]
=
getInverseStreamMapsStreams
(
3
);
kbonded_CDLJ
(
epsfac
,
(
float
)
bondedForceStreams
[
0
]
->
getStreamWidth
(),
positionStream
.
getBrookStream
(),
getChargeStream
()
->
getBrookStream
(),
getParticleIndicesStream
()
->
getBrookStream
(),
bondedParameters
[
0
]
->
getBrookStream
(),
bondedParameters
[
1
]
->
getBrookStream
(),
bondedParameters
[
2
]
->
getBrookStream
(),
bondedParameters
[
3
]
->
getBrookStream
(),
bondedParameters
[
4
]
->
getBrookStream
(),
bondedForceStreams
[
0
]
->
getBrookStream
(),
bondedForceStreams
[
1
]
->
getBrookStream
(),
bondedForceStreams
[
2
]
->
getBrookStream
(),
bondedForceStreams
[
3
]
->
getBrookStream
()
);
// diagnostics
if
(
printOn
){
//FILE* log = stderr;
int
countPrintInvMap
[
4
]
=
{
3
,
5
,
2
,
4
};
(
void
)
fprintf
(
log
,
"
\n
Post kbonded_CDLJ: epsFac=%.6f %.6f"
,
epsfac
,
getCoulombFactor
());
(
void
)
fprintf
(
log
,
"
\n
Particle indices stream
\n
"
);
getParticleIndicesStream
()
->
printToFile
(
log
);
(
void
)
fprintf
(
log
,
"
\n
Charge stream
\n
"
);
getChargeStream
()
->
printToFile
(
log
);
for
(
int
ii
=
0
;
ii
<
5
;
ii
++
){
(
void
)
fprintf
(
log
,
"
\n
Param stream %d
\n
"
,
ii
);
bondedParameters
[
ii
]
->
printToFile
(
log
);
}
for
(
int
ii
=
0
;
ii
<
4
;
ii
++
){
(
void
)
fprintf
(
log
,
"
\n
Force stream %d
\n
"
,
ii
);
bondedForceStreams
[
ii
]
->
printToFile
(
log
);
}
/*
(void) fprintf( log, "\nNB1 forces" );
BrookStreamInternal* brookStreamInternalF = forceStream.getBrookStreamInternal();
brookStreamInternalF->printToFile( log );
*/
(
void
)
fprintf
(
log
,
"
\n
Inverse map streams
\n
"
);
for
(
int
ii
=
0
;
ii
<
4
;
ii
++
){
(
void
)
fprintf
(
log
,
"
\n
Inverse map streams -- StreamIndex=%d cnt=%d
\n
"
,
ii
,
getInverseMapStreamCount
(
ii
)
);
for
(
int
jj
=
0
;
jj
<
countPrintInvMap
[
ii
];
jj
++
){
(
void
)
fprintf
(
log
,
"
\n
Inverse map streams index=%d %d
\n
"
,
ii
,
jj
);
inverseStreamMaps
[
ii
][
jj
]
->
printToFile
(
log
);
}
}
}
// gather forces
if
(
getInverseMapStreamCount
(
I_Stream
)
==
3
&&
getInverseMapStreamCount
(
K_Stream
)
==
3
){
kinvmap_gather3_3
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
2
&&
getInverseMapStreamCount
(
K_Stream
)
==
2
){
kinvmap_gather2_2
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
2
&&
getInverseMapStreamCount
(
K_Stream
)
==
3
){
kinvmap_gather2_3
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
3
&&
getInverseMapStreamCount
(
K_Stream
)
==
4
){
kinvmap_gather3_4
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
3
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
3
&&
getInverseMapStreamCount
(
K_Stream
)
==
5
){
kinvmap_gather3_5
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
3
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
4
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
3
&&
getInverseMapStreamCount
(
K_Stream
)
==
2
){
kinvmap_gather3_2
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
3
&&
getInverseMapStreamCount
(
K_Stream
)
==
1
){
kinvmap_gather3_1
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
2
&&
getInverseMapStreamCount
(
K_Stream
)
==
4
){
kinvmap_gather2_4
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
3
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
2
&&
getInverseMapStreamCount
(
K_Stream
)
==
5
){
kinvmap_gather2_5
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
3
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
4
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
2
&&
getInverseMapStreamCount
(
K_Stream
)
==
1
){
kinvmap_gather2_1
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
I_Stream
)
==
1
&&
getInverseMapStreamCount
(
K_Stream
)
==
1
){
kinvmap_gather1_1
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
{
// case not handled -- throw an exception
FILE
*
log
=
getLog
()
?
getLog
()
:
stderr
;
if
(
ErrorMessages
++
<
MaxErrorMessages
&&
getInverseMapStreamCount
(
I_Stream
)
>
0
&&
getInverseMapStreamCount
(
K_Stream
)
>
0
){
(
void
)
fprintf
(
log
,
"%s case: I-map=%d K-map=%d -- not handled.
\n
"
,
methodName
.
c_str
(),
getInverseMapStreamCount
(
I_Stream
),
getInverseMapStreamCount
(
K_Stream
)
);
(
void
)
fflush
(
log
);
}
kinvmap_gather3_3
(
width
,
inverseStreamMaps
[
I_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
I_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
I_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
K_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
K_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
/*
std::stringstream message;
message << methodName << "I-maps=" << getInverseMapStreamCount( I_Stream ) << " and " <<
"K-maps=" << getInverseMapStreamCount( K_Stream ) << " not handled.";
throw OpenMMException( message.str() );
*/
}
// diagnostics
if
(
printOn
){
(
void
)
fprintf
(
log
,
"%s Post 3_4/3_5 forces
\n
"
,
methodName
.
c_str
()
);
BrookStreamInternal
*
brookStreamInternalF
=
forceStream
.
getBrookStreamInternal
();
brookStreamInternalF
->
printToFile
(
log
);
}
if
(
getInverseMapStreamCount
(
J_Stream
)
==
1
&&
getInverseMapStreamCount
(
L_Stream
)
==
1
){
kinvmap_gather1_1
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
J_Stream
)
==
5
&&
getInverseMapStreamCount
(
L_Stream
)
==
2
){
kinvmap_gather5_2
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
3
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
4
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
J_Stream
)
==
4
&&
getInverseMapStreamCount
(
L_Stream
)
==
2
){
kinvmap_gather4_2
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
3
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
J_Stream
)
==
3
&&
getInverseMapStreamCount
(
L_Stream
)
==
2
){
kinvmap_gather3_2
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
J_Stream
)
==
2
&&
getInverseMapStreamCount
(
L_Stream
)
==
2
){
kinvmap_gather2_2
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
J_Stream
)
==
1
&&
getInverseMapStreamCount
(
L_Stream
)
==
2
){
kinvmap_gather1_2
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
J_Stream
)
==
5
&&
getInverseMapStreamCount
(
L_Stream
)
==
3
){
kinvmap_gather5_3
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
3
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
4
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
if
(
getInverseMapStreamCount
(
J_Stream
)
==
4
&&
getInverseMapStreamCount
(
L_Stream
)
==
3
){
kinvmap_gather4_3
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
3
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
2
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
}
else
{
// case not handled -- throw an exception
FILE
*
log
=
getLog
()
?
getLog
()
:
stderr
;
if
(
ErrorMessages
++
<
MaxErrorMessages
&&
getInverseMapStreamCount
(
J_Stream
)
>
0
&&
getInverseMapStreamCount
(
L_Stream
)
>
0
){
(
void
)
fprintf
(
log
,
"%s case: J-map=%d L-map=%d -- not handled -- contact OpenMM developers.
\n
"
,
methodName
.
c_str
(),
getInverseMapStreamCount
(
J_Stream
),
getInverseMapStreamCount
(
L_Stream
)
);
(
void
)
fflush
(
log
);
}
// this is for testing purposes a-- may need to be cleaned
// or add new gather functions
kinvmap_gather5_2
(
width
,
inverseStreamMaps
[
J_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
1
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
2
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
3
]
->
getBrookStream
(),
inverseStreamMaps
[
J_Stream
][
4
]
->
getBrookStream
(),
bondedForceStreams
[
J_Stream
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
0
]
->
getBrookStream
(),
inverseStreamMaps
[
L_Stream
][
1
]
->
getBrookStream
(),
bondedForceStreams
[
L_Stream
]
->
getBrookStream
(),
forceStream
.
getBrookStream
(),
forceStream
.
getBrookStream
()
);
/*
std::stringstream message;
message << methodName << "J-maps=" << getInverseMapStreamCount( J_Stream ) << " and " <<
"L-maps=" << getInverseMapStreamCount( L_Stream ) << " not handled.";
throw OpenMMException( message.str() );
*/
}
// diagnostics
if
(
printOn
){
(
void
)
fprintf
(
log
,
"%s Final forces"
,
methodName
.
c_str
()
);
BrookStreamInternal
*
brookStreamInternalF
=
forceStream
.
getBrookStreamInternal
();
brookStreamInternalF
->
printToFile
(
log
);
}
// ---------------------------------------------------------------------------------------
}
platforms/brook/src/BrookBonded.h
deleted
100644 → 0
View file @
82e0bd2f
#ifndef OPENMM_BROOK_BONDED_H_
#define OPENMM_BROOK_BONDED_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include <vector>
#include "BrookStreamImpl.h"
#include "BrookCommon.h"
#include "openmm/Context.h"
#include "BrookBondParameters.h"
namespace
OpenMM
{
/**
* Calculate Brook bonded forces
*/
class
BrookBonded
:
public
BrookCommon
{
public:
/**
*
* BrookBonded constructor
*
*/
BrookBonded
(
);
/**
*
* BrookBonded desstructor
*
*/
~
BrookBonded
(
);
/**
* Initialize the kernel, setting up the values of all the force field parameters.
*
* @param numberOfParticles numberOfParticles
* @param harmonicBondBrookBondParameters force parameters (length, k) for each bond term
* @param harmonicAngleBrookBondParameters force parameters (angle, k) for each angle term
* @param periodicTorsionBrookBondParameters force parameters (k, phase, periodicity) for each periodic torsion term
* @param rbTorsionBrookBondParameters coefficients (in order of increasing powers) for each Ryckaert-Bellemans torsion term
* @param nonBonded14ForceParameters nonbonded 14 force parameters (charge, sigma, epsilon) for each particle
* @param particleStreamWidth stream width
* @param particleStreamSize stream size
*
* @return nonzero value if error
*
*/
int
setup
(
int
numberOfParticles
,
BrookBondParameters
*
harmonicBondBrookBondParameters
,
BrookBondParameters
*
harmonicAngleBrookBondParameters
,
BrookBondParameters
*
periodicTorsionBrookBondParameters
,
BrookBondParameters
*
rbTorsionBrookBondParameters
,
BrookBondParameters
*
nonBonded14ForceParameters
,
int
particleStreamWidth
,
int
particleStreamSize
);
/**
* Get inverse map stream width
*
* @return stream width
*
*/
int
getInverseMapStreamWidth
(
void
)
const
;
/**
* Return number of parameter streams
*
* @return number of parameter streams
*
*/
int
getNumberOfParameterStreams
(
void
)
const
;
/**
* Return number of force streams
*
* @return number of force streams
*
*/
int
getNumberOfForceStreams
(
void
)
const
;
/**
* Return stream count for specifed index (i, j, k, l)
*
* @return stream count for specifed index
*
* @throw throws OpenMMException if index out of range
*/
int
getInverseMapStreamCount
(
int
index
)
const
;
/**
* Return max stream count
*
* @return max stream count
*/
int
getMaxInverseMapStreamCount
(
void
)
const
;
/**
* Return max stream count for specified index
*
* @param index index of force stream
*
* @return max stream count
*
*/
int
getMaxInverseMapStreamCount
(
int
index
)
const
;
/**
* Return Brook stream handle
*
* @return
*/
BrookFloatStreamInternal
*
getBrookParticleIndices
(
void
)
const
;
/**
* Get Coulomb factor
*
* @return Coulomb factor
*
*/
BrookOpenMMFloat
getCoulombFactor
(
void
)
const
;
/**
* Get bonded particle indices stream
*
* @return particle indices stream
*
*/
BrookFloatStreamInternal
*
getParticleIndicesStream
(
void
)
const
;
/**
* Get bonded charge stream
*
* @return charge stream
*
*/
BrookFloatStreamInternal
*
getChargeStream
(
void
)
const
;
/**
* Get array of bonded parameter streams
*
* @return array of bonded parameter streams
*
*/
BrookFloatStreamInternal
**
getBondedParameterStreams
(
void
);
/**
* Get array of force streams
*
* @return array
*
*/
BrookFloatStreamInternal
**
getBondedForceStreams
(
void
);
/**
* Get array of inverse map streams
*
* @param index array index
*
* @return array inverse map streams
*
*/
BrookFloatStreamInternal
**
getInverseStreamMapsStreams
(
int
index
);
/**
* Return true if force[index] stream is set
*
* @param index into force stream
* @return true if index is valid && force[index] stream is set; else false
*
*/
int
isForceStreamSet
(
int
index
)
const
;
/**
* Return true if paramsterSet[index] stream is set
*
* @param index into parameter stream
*
* @return true if index is valid && paramsterSet[index] stream is set; else false
*
*/
int
isParameterStreamSet
(
int
index
)
const
;
/**
* Return string showing if all inverse map streams are set
*
* @param index into inverse map stream array
*
* @return informative string
*
*/
std
::
string
checkInverseMapStream
(
int
index
)
const
;
/*
* Get contents of object
*
*
* @param level level of dump
*
* @return string containing contents
*
* */
std
::
string
getContentsString
(
int
level
=
0
)
const
;
/**
* Compute forces
*
*/
void
computeForces
(
BrookStreamImpl
&
positionStream
,
BrookStreamImpl
&
forceStream
);
/**
* Return SetupCompleted flag
*
* @return SetupCompleted flag
*/
int
isSetupCompleted
(
void
)
const
;
/**
* Set SetupCompleted flag
*
* @param SetupCompleted flag
*
* @return SetupCompleted flag
*/
int
setupCompleted
(
int
isSetupCompleted
);
private:
static
const
int
NumberOfParameterStreams
=
5
;
static
const
int
NumberOfForceStreams
=
4
;
static
const
int
MaxNumberOfInverseMaps
=
9
;
enum
{
StreamI
,
StreamJ
,
StreamK
,
StreamL
,
StreamMax
};
int
_setupCompleted
;
// inverse map stream width
int
_inverseMapStreamWidth
;
// actual max number of inverse maps
int
_maxNumberOfInverseMaps
;
// scale factors for 1-4 ixn
BrookOpenMMFloat
_coulombFactor
;
// streams
BrookFloatStreamInternal
*
_particleIndicesStream
;
BrookFloatStreamInternal
*
_bondedParameters
[
NumberOfParameterStreams
];
BrookFloatStreamInternal
*
_bondedForceStreams
[
NumberOfForceStreams
];
BrookFloatStreamInternal
*
_chargeStream
;
BrookFloatStreamInternal
*
_inverseStreamMaps
[
NumberOfForceStreams
][
MaxNumberOfInverseMaps
];
int
_maxInverseMapStreamCount
[
NumberOfForceStreams
];
int
_inverseMapStreamCount
[
NumberOfForceStreams
];
// helper methods in setup of parameters
void
_flipQuartet
(
int
ibonded
,
int
*
particles
);
int
_matchTorsion
(
int
i
,
int
j
,
int
k
,
int
l
,
int
nbondeds
,
int
*
particles
);
int
_matchAngle
(
int
i
,
int
j
,
int
k
,
int
nbondeds
,
int
*
particles
,
int
*
flag
);
int
_matchBond
(
int
i
,
int
j
,
int
nbondeds
,
int
*
particles
,
int
*
flag
);
int
_matchPair
(
int
i
,
int
j
,
int
nbondeds
,
int
*
particles
);
/**
* Setup Ryckaert-Bellemans parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param rbTorsionIndices the four particles connected by each Ryckaert-Bellemans torsion term
* @param rbTorsionParameters the coefficients (in order of increasing powers) for each Ryckaert-Bellemans torsion term
*
* @return nonzero value if error
*
*/
int
_addRBTorsions
(
int
*
nbondeds
,
int
*
particles
,
BrookOpenMMFloat
*
params
[],
const
std
::
vector
<
std
::
vector
<
int
>
>&
rbTorsionIndices
,
const
std
::
vector
<
std
::
vector
<
double
>
>&
rbTorsionParameters
);
/**
* Setup periodic torsion parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param periodicTorsionIndices the four particles connected by each periodic torsion term
* @param periodicTorsionParameters the force parameters (k, phase, periodicity) for each periodic torsion term
*
* @return nonzero value if error
*
*/
int
_addPTorsions
(
int
*
nbondeds
,
int
*
particles
,
BrookOpenMMFloat
*
params
[],
const
std
::
vector
<
std
::
vector
<
int
>
>&
periodicTorsionIndices
,
const
std
::
vector
<
std
::
vector
<
double
>
>&
periodicTorsionParameters
);
/**
* Setup angle bond parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param angleIndices the angle bond particle indices
* @param angleParameters the angle parameters (angle in radians, force constant)
*
* @return nonzero value if error
*
*/
int
_addAngles
(
int
*
nbondeds
,
int
*
particles
,
BrookOpenMMFloat
*
params
[],
const
std
::
vector
<
std
::
vector
<
int
>
>&
angleIndices
,
const
std
::
vector
<
std
::
vector
<
double
>
>&
angleParameters
);
/**
* Setup harmonic bond parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param bondIndices two harmonic bond particle indices
* @param bondParameters the force parameters (distance, k)
*
* @return nonzero value if error
*
*/
int
_addBonds
(
int
*
nbondeds
,
int
*
particles
,
BrookOpenMMFloat
*
params
[],
const
std
::
vector
<
std
::
vector
<
int
>
>&
bondIndices
,
const
std
::
vector
<
std
::
vector
<
double
>
>&
bondParameters
);
/**
* Setup LJ/Coulomb 1-4 parameters/particle indices
*
* @param nbondeds number of bonded entries
* @param particles array of particle indices
* @param params arrays of bond parameters
* @param charges array of charges
* @param bonded14Indices each element contains the indices of two particles whose nonbonded interactions should be reduced since
* they form a bonded 1-4 pair
* @param nonbondedParameters the nonbonded force parameters (charge, sigma, epsilon) for each particle
*
* @return nonzero value if error
*
*/
int
_addPairs
(
int
*
nbondeds
,
int
*
particles
,
BrookOpenMMFloat
*
params
[],
BrookOpenMMFloat
*
charges
,
const
std
::
vector
<
std
::
vector
<
int
>
>&
bonded14Indices
,
const
std
::
vector
<
std
::
vector
<
double
>
>&
nonbondedParameters
);
/**
* Create and load inverse maps for bonded ixns
*
* @param nbondeds number of bonded entries
* @param nparticles number of particles
* @param particles arrays of particle indices (particles[numberOfBonds][4])
* @param platform BrookPlatform reference
* @param log log file reference (optional)
*
* @return nonzero value if error
*
*/
//int loadInvMaps( int nbondeds, int nparticles, int *particles, const BrookPlatform& platform );
int
_loadInvMaps
(
int
nbondeds
,
int
nparticles
,
int
*
particles
,
int
particleStreamWidth
,
int
particleStreamSize
);
/**
* Validate inverse map count
*
* @param index index to check (1-4)
* @param count count for index
*
* @return -1 if count invalid
*
* @tthrow OpenMMException exeception if count invalid
*
*/
int
_validateInverseMapStreamCount
(
int
index
,
int
count
)
const
;
/*
* Helper functions for building inverse maps for
* torsions, impropers and angles.
*
* For each particle, calculates the positions at which it's
* forces are to be picked up from and stores the position
* in the appropriate index.
*
* Input: number of torsions, the particle indices, and a flag indicating
* whether we're doing i(0), j(1), k(2) or l(3)
* Output: an array of counts per particle
* arrays of inversemaps
* nimaps - the number of invmaps actually used.
*
* @param posflag 0-niparticles-1
* @param niparticles 3 for angles, 4 for torsions, impropers
* @param nints number of interactions
* @param nparticles number of particles
* @param *particles gromacs interaction list
* @param nmaps maximum number of inverse maps
* @param counts[] output counts of how many places each particle occurs
* @param *invmaps[] output array of nmaps inverse maps
* @param *nimaps, output max number of inverse maps actually used
*
* @return DefaultReturnValue, unless error in which case exits w/ OpenMM exception
*
**/
int
_gpuCalcInvMap
(
int
posflag
,
int
niparticles
,
int
nints
,
int
nparticles
,
int
*
particles
,
int
nmaps
,
int
counts
[],
float4
*
invmaps
[],
int
*
nimaps
);
void
_gpuPrintInvMaps
(
int
nmaps
,
int
nparticles
,
int
counts
[],
float4
*
invmap
[],
FILE
*
logFile
);
/*
* We are still plagued by kernel call overheads. This is for a big fat
* merged inverse gather kernel:
* Since we have 32 bit floats, we have 23 bits of mantissa or the largest
* integer we can represent is 2^23. So it should be quite safe to add
* 100000 * n to the index where n is the stream in which we should do the
* lookup. This assumes that nints < 100000, preferably nints << 100000
* which should always be true
*
**/
int
_gpuCalcInvMap_merged
(
int
nints
,
int
nparticles
,
int
*
particles
,
int
nmaps
,
int
counts
[],
float4
*
invmaps
[],
int
*
nimaps
);
/*
* Repacks the invmap streams for more efficient access in the
* merged inverse gather kernel
*
* buf should be nimaps * nparticles large.
*
**/
int
_gpuRepackInvMap_merged
(
int
nparticles
,
int
nmaps
,
int
*
counts
,
float4
*
invmaps
[],
float4
*
buf
);
};
}
// namespace OpenMM
#endif
/* OPENMM_BROOK_BONDED_H_ */
platforms/brook/src/BrookCalcGBSAOBCForceKernel.cpp
deleted
100644 → 0
View file @
82e0bd2f
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/OpenMMException.h"
#include "BrookStreamImpl.h"
#include "BrookCalcGBSAOBCForceKernel.h"
#include "kernels/kgbsa.h"
#include "kernels/kforce.h"
#include <cmath>
#include <limits>
#include <sstream>
using
namespace
OpenMM
;
using
namespace
std
;
/**
* BrookCalcGBSAOBCForceKernel constructor
*
* @param name kernel name
* @param platform platform
* @param OpenMMBrookInterface OpenMM-Brook interface
* @param System System reference
*
*/
BrookCalcGBSAOBCForceKernel
::
BrookCalcGBSAOBCForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
)
:
CalcGBSAOBCForceKernel
(
name
,
platform
),
_openMMBrookInterface
(
openMMBrookInterface
),
_system
(
system
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcGBSAOBCForceKernel::BrookCalcGBSAOBCForceKernel";
// static const int debug = 1;
// ---------------------------------------------------------------------------------------
_numberOfParticles
=
0
;
_log
=
NULL
;
const
BrookPlatform
&
brookPlatform
=
dynamic_cast
<
const
BrookPlatform
&>
(
platform
);
if
(
brookPlatform
.
getLog
()
!=
NULL
){
setLog
(
brookPlatform
.
getLog
()
);
}
_openMMBrookInterface
.
setNumberOfParticles
(
system
.
getNumParticles
()
);
}
/**
* BrookCalcGBSAOBCForceKernel destructor
*
*/
BrookCalcGBSAOBCForceKernel
::~
BrookCalcGBSAOBCForceKernel
(
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcGBSAOBCForceKernel::BrookCalcGBSAOBCForceKernel";
// static const int debug = 1;
// ---------------------------------------------------------------------------------------
}
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
BrookCalcGBSAOBCForceKernel
::
getLog
(
void
)
const
{
return
_log
;
}
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
BrookCalcGBSAOBCForceKernel
::
setLog
(
FILE
*
log
){
_log
=
log
;
return
BrookCommon
::
DefaultReturnValue
;
}
/**
* Initialize the kernel, setting up the values of all the force field parameters.
*
* @param system system this kernel will be applied to
* @param force GBSAOBCForce this kernel will be used for
*
*/
void
BrookCalcGBSAOBCForceKernel
::
initialize
(
const
System
&
system
,
const
GBSAOBCForce
&
force
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookCalcGBSAOBCForceKernel::initialize"
;
int
printOn
=
0
;
FILE
*
log
;
// ---------------------------------------------------------------------------------------
if
(
printOn
&&
getLog
()
){
log
=
getLog
();
}
else
{
printOn
=
0
;
}
// ---------------------------------------------------------------------------------------
BrookGbsa
&
brookGbsa
=
_openMMBrookInterface
.
getBrookGbsa
();
// get parameters from force object
// and initialize brookGbsa
_numberOfParticles
=
system
.
getNumParticles
();
std
::
vector
<
std
::
vector
<
double
>
>
particleParameters
(
_numberOfParticles
);
for
(
int
ii
=
0
;
ii
<
_numberOfParticles
;
ii
++
){
double
charge
,
radius
,
scalingFactor
;
force
.
getParticleParameters
(
ii
,
charge
,
radius
,
scalingFactor
);
particleParameters
[
ii
].
push_back
(
charge
);
particleParameters
[
ii
].
push_back
(
radius
);
particleParameters
[
ii
].
push_back
(
scalingFactor
);
}
brookGbsa
.
setup
(
particleParameters
,
force
.
getSolventDielectric
(),
force
.
getSoluteDielectric
(),
getPlatform
()
);
brookGbsa
.
setIsActive
(
1
);
_openMMBrookInterface
.
setTriggerForceKernel
(
this
);
_openMMBrookInterface
.
setTriggerEnergyKernel
(
this
);
if
(
printOn
){
std
::
string
contents
=
brookGbsa
.
getContentsString
(
);
(
void
)
fprintf
(
log
,
"%s brookGbsa::contents
\n
%s"
,
methodName
.
c_str
(),
contents
.
c_str
()
);
(
void
)
fflush
(
log
);
}
// ---------------------------------------------------------------------------------------
}
/**
* Compute forces given particle coordinates
*
* @param context ContextImpl context
*
*/
void
BrookCalcGBSAOBCForceKernel
::
executeForces
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookCalcGBSAOBCForceKernel::executeForces";
// ---------------------------------------------------------------------------------------
if
(
_openMMBrookInterface
.
getTriggerForceKernel
()
==
this
){
_openMMBrookInterface
.
computeForces
(
context
);
}
}
/**
* Execute the kernel to calculate the OBC energy
*
* @param context ContextImpl context
*
* @return energy
*
*/
double
BrookCalcGBSAOBCForceKernel
::
executeEnergy
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookCalcGBSAOBCForceKernel::executeEnergy";
// ---------------------------------------------------------------------------------------
if
(
_openMMBrookInterface
.
getTriggerEnergyKernel
()
==
this
){
return
(
double
)
_openMMBrookInterface
.
computeEnergy
(
context
,
_system
);
}
else
{
return
0.0
;
}
}
platforms/brook/src/BrookCalcGBSAOBCForceKernel.h
deleted
100644 → 0
View file @
82e0bd2f
#ifndef OPENMM_BROOK_CALC_GBSAOBC_FORCE_KERNEL_H_
#define OPENMM_BROOK_CALC_GBSAOBC_FORCE_KERNEL_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/kernels.h"
#include "../../reference/src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "BrookGbsa.h"
#include "OpenMMBrookInterface.h"
namespace
OpenMM
{
/**
* This kernel is invoked to calculate the OBC forces acting on the system.
*/
class
BrookCalcGBSAOBCForceKernel
:
public
CalcGBSAOBCForceKernel
{
public:
/**
* BrookCalcGBSAOBCForceKernel constructor
*/
BrookCalcGBSAOBCForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
);
/**
* BrookCalcGBSAOBCForceKernel destructor
*/
~
BrookCalcGBSAOBCForceKernel
();
/**
* Initialize the kernel, setting up the values of all the force field parameters.
*
* @param system system this kernel will be applied to
* @param force GBSAOBCForce this kernel will be used for
*
*/
void
initialize
(
const
System
&
system
,
const
GBSAOBCForce
&
force
);
/**
* Execute the kernel to calculate the forces.
*
* @param positions particle coordiantes
* @param forces output forces
*
*/
void
executeForces
(
ContextImpl
&
context
);
/**
* Execute the kernel to calculate the energy.
*
* @param positions particle positions
*
* @return potential energy due to the NonbondedForce
* Currently always return 0.0 since energies not calculated on gpu
*
*/
double
executeEnergy
(
ContextImpl
&
context
);
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
setLog
(
FILE
*
log
);
/*
* Get contents of object
*
* @param level of dump
*
* @return string containing contents
*
* */
std
::
string
getContents
(
int
level
)
const
;
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
getLog
(
void
)
const
;
/**
* Get Brook GBSA reference
*
* @return Brook GBSA reference
*
*/
BrookGbsa
&
getBrookGbsa
(
void
)
const
;
private:
// log file reference
FILE
*
_log
;
// number of particles
int
_numberOfParticles
;
// interface
OpenMMBrookInterface
&
_openMMBrookInterface
;
// System reference
System
&
_system
;
};
}
// namespace OpenMM
#endif
/* OPENMM_BROOK_CALC_GBSAOBC_FORCE_KERNEL_H_ */
platforms/brook/src/BrookCalcHarmonicAngleForceKernel.cpp
deleted
100644 → 0
View file @
82e0bd2f
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/OpenMMException.h"
#include "BrookCalcHarmonicAngleForceKernel.h"
#include <sstream>
using
namespace
OpenMM
;
using
namespace
std
;
const
std
::
string
BrookCalcHarmonicAngleForceKernel
::
BondName
=
"HarmonicAngle"
;
/**
* BrookCalcHarmonicAngleForceKernel constructor
*
* @param name kernel name
* @param platform platform
* @param OpenMMBrookInterface OpenMM-Brook interface
* @param System System reference
*
*/
BrookCalcHarmonicAngleForceKernel
::
BrookCalcHarmonicAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
)
:
CalcHarmonicAngleForceKernel
(
name
,
platform
),
_openMMBrookInterface
(
openMMBrookInterface
),
_system
(
system
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcHarmonicAngleForceKernel::BrookCalcHarmonicAngleForceKernel";
// static const int debug = 1;
// ---------------------------------------------------------------------------------------
_brookBondParameters
=
NULL
;
_log
=
NULL
;
const
BrookPlatform
&
brookPlatform
=
dynamic_cast
<
const
BrookPlatform
&>
(
platform
);
if
(
brookPlatform
.
getLog
()
!=
NULL
){
setLog
(
brookPlatform
.
getLog
()
);
}
_openMMBrookInterface
.
setNumberOfParticles
(
system
.
getNumParticles
()
);
}
/**
* BrookCalcHarmonicAngleForceKernel destructor
*
*/
BrookCalcHarmonicAngleForceKernel
::~
BrookCalcHarmonicAngleForceKernel
(
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcHarmonicAngleForceKernel::BrookCalcHarmonicAngleForceKernel";
// static const int debug = 1;
// ---------------------------------------------------------------------------------------
delete
_brookBondParameters
;
}
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
BrookCalcHarmonicAngleForceKernel
::
getLog
(
void
)
const
{
return
_log
;
}
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
BrookCalcHarmonicAngleForceKernel
::
setLog
(
FILE
*
log
){
_log
=
log
;
return
BrookCommon
::
DefaultReturnValue
;
}
/**
* Initialize the kernel, setting up the values of all the force field parameters.
*
* @param system System reference
* @param force HarmonicAngleForce reference
*
*/
void
BrookCalcHarmonicAngleForceKernel
::
initialize
(
const
System
&
system
,
const
HarmonicAngleForce
&
force
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookCalcHarmonicAngleForceKernel::initialize"
;
// ---------------------------------------------------------------------------------------
FILE
*
log
=
getLog
();
// ---------------------------------------------------------------------------------------
// create _brookBondParameters object containing particle indices/parameters
int
numberOfBonds
=
force
.
getNumAngles
();
if
(
_brookBondParameters
){
delete
_brookBondParameters
;
}
_brookBondParameters
=
new
BrookBondParameters
(
BrookCalcHarmonicAngleForceKernel
::
BondName
,
NumberOfParticlesInBond
,
NumberOfParametersInBond
,
numberOfBonds
,
getLog
()
);
for
(
int
ii
=
0
;
ii
<
numberOfBonds
;
ii
++
){
int
particle1
,
particle2
,
particle3
;
double
angle
,
k
;
int
particles
[
NumberOfParticlesInBond
];
double
parameters
[
NumberOfParametersInBond
];
force
.
getAngleParameters
(
ii
,
particle1
,
particle2
,
particle3
,
angle
,
k
);
particles
[
0
]
=
particle1
;
particles
[
1
]
=
particle2
;
particles
[
2
]
=
particle3
;
parameters
[
0
]
=
angle
;
parameters
[
1
]
=
k
;
_brookBondParameters
->
setBond
(
ii
,
particles
,
parameters
);
}
_openMMBrookInterface
.
setHarmonicAngleForceParameters
(
_brookBondParameters
);
_openMMBrookInterface
.
setTriggerForceKernel
(
this
);
_openMMBrookInterface
.
setTriggerEnergyKernel
(
this
);
if
(
log
){
std
::
string
contents
=
_brookBondParameters
->
getContentsString
(
);
(
void
)
fprintf
(
log
,
"%s brookGbsa::contents
\n
%s"
,
methodName
.
c_str
(),
contents
.
c_str
()
);
(
void
)
fflush
(
log
);
}
// ---------------------------------------------------------------------------------------
}
/**
* Compute forces given particle coordinates
*
* @param context ContextImpl context
*
*/
void
BrookCalcHarmonicAngleForceKernel
::
executeForces
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookCalcHarmonicAngleForceKernel::executeForces";
// ---------------------------------------------------------------------------------------
if
(
_openMMBrookInterface
.
getTriggerForceKernel
()
==
this
){
_openMMBrookInterface
.
computeForces
(
context
);
}
return
;
// ---------------------------------------------------------------------------------------
}
/**
* Execute the kernel to calculate the energy
*
* @param context ContextImpl context
*
* @return potential energy
*
*/
double
BrookCalcHarmonicAngleForceKernel
::
executeEnergy
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookCalcHarmonicAngleForceKernel::executeEnergy";
// ---------------------------------------------------------------------------------------
if
(
_openMMBrookInterface
.
getTriggerEnergyKernel
()
==
this
){
return
(
double
)
_openMMBrookInterface
.
computeEnergy
(
context
,
_system
);
}
else
{
return
0.0
;
}
}
platforms/brook/src/BrookCalcHarmonicAngleForceKernel.h
deleted
100644 → 0
View file @
82e0bd2f
#ifndef OPENMM_BROOK_CALC_HARMONIC_ANGLE_FORCE_KERNEL_H_
#define OPENMM_BROOK_CALC_HARMONIC_ANGLE_FORCE_KERNEL_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/kernels.h"
#include "BrookPlatform.h"
#include "BrookBondParameters.h"
#include "OpenMMBrookInterface.h"
namespace
OpenMM
{
/**
* This kernel is invoked to calculate the harmonic angle forces acting on the system.
*/
class
BrookCalcHarmonicAngleForceKernel
:
public
CalcHarmonicAngleForceKernel
{
public:
/**
* BrookCalcHarmonicAngleForceKernel constructor
*/
BrookCalcHarmonicAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
);
/**
* BrookCalcHarmonicAngleForceKernel destructor
*/
~
BrookCalcHarmonicAngleForceKernel
();
/**
* Initialize the kernel, setting up the values to calculate harmonic bond force & energy
*
* @param system System reference
* @param force HarmonicAngleForce reference
*
*/
void
initialize
(
const
System
&
system
,
const
HarmonicAngleForce
&
force
);
/**
* Execute the kernel to calculate the forces.
*
* @param positions particle coordiantes
* @param forces output forces
*
*/
void
executeForces
(
ContextImpl
&
context
);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
*
* @return potential energy associated with the harmonic angle force
*
*/
double
executeEnergy
(
ContextImpl
&
context
);
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
setLog
(
FILE
*
log
);
/*
* Get contents of object
*
* @param level of dump
*
* @return string containing contents
*
* */
std
::
string
getContents
(
int
level
)
const
;
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
getLog
(
void
)
const
;
/**
* Get number of bonds
*
* @return number of bonds
*
*/
int
getNumberOfBonds
(
void
)
const
;
/**
* Get indices/parameters
*
* @return BrookBondParameters containing particle indices/parameters
*
*/
BrookBondParameters
*
getBrookBondParameters
(
void
)
const
;
private:
static
const
int
NumberOfParticlesInBond
=
3
;
static
const
int
NumberOfParametersInBond
=
2
;
// bond name
static
const
std
::
string
BondName
;
// log file reference
FILE
*
_log
;
// Brook bond parameters
BrookBondParameters
*
_brookBondParameters
;
// interface
OpenMMBrookInterface
&
_openMMBrookInterface
;
// System reference
System
&
_system
;
};
}
// namespace OpenMM
#endif
/* OPENMM_BROOK_CALC_HARMONIC_ANGLE_FORCE_KERNEL_H_ */
platforms/brook/src/BrookCalcHarmonicBondForceKernel.cpp
deleted
100644 → 0
View file @
82e0bd2f
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/OpenMMException.h"
#include "BrookCalcHarmonicBondForceKernel.h"
#include <sstream>
using
namespace
OpenMM
;
using
namespace
std
;
const
std
::
string
BrookCalcHarmonicBondForceKernel
::
BondName
=
"HarmonicBond"
;
/**
* BrookCalcHarmonicBondForceKernel constructor
*
* @param name kernel name
* @param platform platform
* @param OpenMMBrookInterface OpenMM-Brook interface
* @param System System reference
*
*/
BrookCalcHarmonicBondForceKernel
::
BrookCalcHarmonicBondForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
)
:
CalcHarmonicBondForceKernel
(
name
,
platform
),
_openMMBrookInterface
(
openMMBrookInterface
),
_system
(
system
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcHarmonicBondForceKernel::BrookCalcHarmonicBondForceKernel";
// static const int debug = 1;
// ---------------------------------------------------------------------------------------
_brookBondParameters
=
NULL
;
_log
=
NULL
;
const
BrookPlatform
&
brookPlatform
=
dynamic_cast
<
const
BrookPlatform
&>
(
platform
);
if
(
brookPlatform
.
getLog
()
!=
NULL
){
setLog
(
brookPlatform
.
getLog
()
);
}
_openMMBrookInterface
.
setNumberOfParticles
(
system
.
getNumParticles
()
);
}
/**
* BrookCalcHarmonicBondForceKernel destructor
*
*/
BrookCalcHarmonicBondForceKernel
::~
BrookCalcHarmonicBondForceKernel
(
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcHarmonicBondForceKernel::BrookCalcHarmonicBondForceKernel";
// static const int debug = 1;
// ---------------------------------------------------------------------------------------
delete
_brookBondParameters
;
}
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
BrookCalcHarmonicBondForceKernel
::
getLog
(
void
)
const
{
return
_log
;
}
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
BrookCalcHarmonicBondForceKernel
::
setLog
(
FILE
*
log
){
_log
=
log
;
return
BrookCommon
::
DefaultReturnValue
;
}
/**
* Initialize the kernel, setting up the values of all the force field parameters.
*
* @param system System reference
* @param force HarmonicBondForce reference
*
*/
void
BrookCalcHarmonicBondForceKernel
::
initialize
(
const
System
&
system
,
const
HarmonicBondForce
&
force
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookCalcHarmonicBondForceKernel::initialize"
;
int
printOn
=
0
;
FILE
*
log
;
// ---------------------------------------------------------------------------------------
if
(
printOn
&&
getLog
()
){
log
=
getLog
();
}
else
{
printOn
=
0
;
}
// ---------------------------------------------------------------------------------------
// create _brookBondParameters object containing particle indices/parameters
int
numberOfBonds
=
force
.
getNumBonds
();
if
(
_brookBondParameters
){
delete
_brookBondParameters
;
}
_brookBondParameters
=
new
BrookBondParameters
(
BrookCalcHarmonicBondForceKernel
::
BondName
,
NumberOfParticlesInBond
,
NumberOfParametersInBond
,
numberOfBonds
,
getLog
()
);
for
(
int
ii
=
0
;
ii
<
numberOfBonds
;
ii
++
){
int
particle1
,
particle2
;
double
length
,
k
;
int
particles
[
NumberOfParticlesInBond
];
double
parameters
[
NumberOfParametersInBond
];
force
.
getBondParameters
(
ii
,
particle1
,
particle2
,
length
,
k
);
particles
[
0
]
=
particle1
;
particles
[
1
]
=
particle2
;
parameters
[
0
]
=
length
;
parameters
[
1
]
=
k
;
_brookBondParameters
->
setBond
(
ii
,
particles
,
parameters
);
}
_openMMBrookInterface
.
setHarmonicBondForceParameters
(
_brookBondParameters
);
_openMMBrookInterface
.
setTriggerForceKernel
(
this
);
_openMMBrookInterface
.
setTriggerEnergyKernel
(
this
);
if
(
printOn
){
std
::
string
contents
=
_brookBondParameters
->
getContentsString
(
);
(
void
)
fprintf
(
log
,
"%s contents
\n
%s"
,
methodName
.
c_str
(),
contents
.
c_str
()
);
(
void
)
fflush
(
log
);
}
// ---------------------------------------------------------------------------------------
}
/**
* Compute forces given particle coordinates
*
* @param context ContextImpl context
*
*/
void
BrookCalcHarmonicBondForceKernel
::
executeForces
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookCalcHarmonicBondForceKernel::executeForces"
;
// ---------------------------------------------------------------------------------------
if
(
_openMMBrookInterface
.
getTriggerForceKernel
()
==
this
){
_openMMBrookInterface
.
computeForces
(
context
);
}
return
;
// ---------------------------------------------------------------------------------------
}
/**
* Execute the kernel to calculate the energy
*
* @param context ContextImpl context
*
* @return potential energy
*
*/
double
BrookCalcHarmonicBondForceKernel
::
executeEnergy
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookCalcHarmonicBondForceKernel::executeEnergy";
// ---------------------------------------------------------------------------------------
if
(
_openMMBrookInterface
.
getTriggerEnergyKernel
()
==
this
){
return
(
double
)
_openMMBrookInterface
.
computeEnergy
(
context
,
_system
);
}
else
{
return
0.0
;
}
}
platforms/brook/src/BrookCalcHarmonicBondForceKernel.h
deleted
100644 → 0
View file @
82e0bd2f
#ifndef OPENMM_BROOK_CALC_HARMONIC_BOND_FORCE_KERNEL_H_
#define OPENMM_BROOK_CALC_HARMONIC_BOND_FORCE_KERNEL_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/kernels.h"
#include "BrookPlatform.h"
#include "BrookBondParameters.h"
#include "OpenMMBrookInterface.h"
namespace
OpenMM
{
/**
* This kernel is invoked to calculate the harmonic angle forces acting on the system.
*/
class
BrookCalcHarmonicBondForceKernel
:
public
CalcHarmonicBondForceKernel
{
public:
/**
* BrookCalcHarmonicBondForceKernel constructor
*/
BrookCalcHarmonicBondForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
);
/**
* BrookCalcHarmonicBondForceKernel destructor
*/
~
BrookCalcHarmonicBondForceKernel
();
/**
* Initialize the kernel, setting up the values to calculate harmonic bond force & energy
*
* @param system System reference
* @param force HarmonicBondForce reference
*
*/
void
initialize
(
const
System
&
system
,
const
HarmonicBondForce
&
force
);
/**
* Execute the kernel to calculate the forces.
*
* @param positions particle coordiantes
* @param forces output forces
*
*/
void
executeForces
(
ContextImpl
&
context
);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
*
* @return potential energy associated with the harmonic angle force
*
*/
double
executeEnergy
(
ContextImpl
&
context
);
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
setLog
(
FILE
*
log
);
/*
* Get contents of object
*
* @param level of dump
*
* @return string containing contents
*
* */
std
::
string
getContents
(
int
level
)
const
;
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
getLog
(
void
)
const
;
/**
* Get number of bonds
*
* @return number of bonds
*
*/
int
getNumberOfBonds
(
void
)
const
;
/**
* Get indices/parameters
*
* @return BrookBondParameters containing particle indices/parameters
*
*/
BrookBondParameters
*
getBrookBondParameters
(
void
)
const
;
private:
static
const
int
NumberOfParticlesInBond
=
2
;
static
const
int
NumberOfParametersInBond
=
2
;
// bond name
static
const
std
::
string
BondName
;
// log file reference
FILE
*
_log
;
// Brook bond parameters
BrookBondParameters
*
_brookBondParameters
;
// interface
OpenMMBrookInterface
&
_openMMBrookInterface
;
// System reference
System
&
_system
;
};
}
// namespace OpenMM
#endif
/* OPENMM_BROOK_CALC_HARMONIC_BOND_FORCE_KERNEL_H_ */
platforms/brook/src/BrookCalcKineticEnergyKernel.cpp
deleted
100644 → 0
View file @
82e0bd2f
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/OpenMMException.h"
#include "BrookCalcKineticEnergyKernel.h"
#include "BrookStreamImpl.h"
#include <sstream>
using
namespace
OpenMM
;
using
namespace
std
;
/**
* BrookCalcKineticEnergyKernel constructor
*
* @param name name of the stream to create
* @param platform platform
* @param OpenMMBrookInterface OpenMM-Brook interface
* @param System System reference
*
*/
BrookCalcKineticEnergyKernel
::
BrookCalcKineticEnergyKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
)
:
CalcKineticEnergyKernel
(
name
,
platform
),
_openMMBrookInterface
(
openMMBrookInterface
),
_system
(
system
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcKineticEnergyKernel::BrookCalcKineticEnergyKernel";
// ---------------------------------------------------------------------------------------
_openMMBrookInterface
.
setNumberOfParticles
(
system
.
getNumParticles
()
);
_numberOfParticles
=
system
.
getNumParticles
();
_masses
=
NULL
;
}
/**
* BrookCalcKineticEnergyKernel destructor
*
*/
BrookCalcKineticEnergyKernel
::~
BrookCalcKineticEnergyKernel
(
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcKineticEnergyKernel::~BrookCalcKineticEnergyKernel";
// ---------------------------------------------------------------------------------------
delete
[]
_masses
;
}
/**
* Initialize the kernel
*
* @param system System reference
*
*/
void
BrookCalcKineticEnergyKernel
::
initialize
(
const
System
&
system
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcKineticEnergyKernel::initialize";
// ---------------------------------------------------------------------------------------
_numberOfParticles
=
system
.
getNumParticles
();
// load masses
if
(
_masses
){
delete
[]
_masses
;
}
_masses
=
new
BrookOpenMMFloat
[
_numberOfParticles
];
for
(
unsigned
int
ii
=
0
;
ii
<
(
unsigned
int
)
_numberOfParticles
;
ii
++
){
_masses
[
ii
]
=
static_cast
<
BrookOpenMMFloat
>
(
system
.
getParticleMass
(
ii
));
}
/*
std::vector<double> masses;
for( unsigned int ii = 0; ii < (unsigned int) _numberOfParticles; ii++ ){
masses.push_back( system.getParticleMass(ii) );
}
_brookVelocityCenterOfMassRemoval = new BrookVelocityCenterOfMassRemoval();
_brookVelocityCenterOfMassRemoval->setup( masses, getPlatform() );
*/
return
;
}
/**
* Calculate kinetic energy
*
* @param context ContextImpl reference
*
* @return kinetic energy of the system
*
*/
double
BrookCalcKineticEnergyKernel
::
execute
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookCalcKineticEnergyKernel::execute"
;
// ---------------------------------------------------------------------------------------
//BrookStreamImpl* velocities = _openMMBrookInterface.getParticleVelocities();
//_brookVelocityCenterOfMassRemoval->removeVelocityCenterOfMass( *velocities );
void
*
dataV
=
_openMMBrookInterface
.
getParticleVelocities
()
->
getData
(
1
);
float
*
velocity
=
(
float
*
)
dataV
;
if
(
0
&&
_numberOfParticles
){
printf
(
"BrookCalcKineticEnergyKernel:
\n
"
);
float
com
[
3
]
=
{
0.0
,
0.0
,
0.0
};
float
localEnergy
=
0.0
f
;
int
localIndex
=
0
;
float
massSum
=
0.0
f
;
for
(
int
ii
=
0
;
ii
<
_numberOfParticles
;
ii
++
,
localIndex
+=
3
){
com
[
0
]
+=
_masses
[
ii
]
*
velocity
[
localIndex
];
com
[
1
]
+=
_masses
[
ii
]
*
velocity
[
localIndex
+
1
];
com
[
2
]
+=
_masses
[
ii
]
*
velocity
[
localIndex
+
2
];
localEnergy
+=
_masses
[
ii
]
*
(
velocity
[
localIndex
]
*
velocity
[
localIndex
]
+
velocity
[
localIndex
+
1
]
*
velocity
[
localIndex
+
1
]
+
velocity
[
localIndex
+
2
]
*
velocity
[
localIndex
+
2
]);
massSum
+=
_masses
[
ii
];
printf
(
" %d %.3f [%12.5e %12.5e %12.5e]
\n
"
,
ii
,
_masses
[
ii
],
velocity
[
localIndex
],
velocity
[
localIndex
+
1
],
velocity
[
localIndex
+
2
]
);
}
float
inverseTotalMass
=
1.0
f
/
massSum
;
com
[
0
]
*=
inverseTotalMass
;
com
[
1
]
*=
inverseTotalMass
;
com
[
2
]
*=
inverseTotalMass
;
printf
(
"KE raw=%.5e Com [%12.5e %12.5e %12.5e]
\n
"
,
0.5
f
*
localEnergy
,
com
[
0
],
com
[
1
],
com
[
2
]
);
float
newcom
[
3
]
=
{
0.0
,
0.0
,
0.0
};
localIndex
=
0
;
for
(
int
ii
=
0
;
ii
<
_numberOfParticles
;
ii
++
,
localIndex
+=
3
){
velocity
[
localIndex
]
-=
com
[
0
];
velocity
[
localIndex
+
1
]
-=
com
[
1
];
velocity
[
localIndex
+
2
]
-=
com
[
2
];
newcom
[
0
]
+=
velocity
[
localIndex
];
newcom
[
1
]
+=
velocity
[
localIndex
+
1
];
newcom
[
2
]
+=
velocity
[
localIndex
+
2
];
printf
(
" %d %.3f [%12.5e %12.5e %12.5e]
\n
"
,
ii
,
_masses
[
ii
],
velocity
[
localIndex
],
velocity
[
localIndex
+
1
],
velocity
[
localIndex
+
2
]
);
}
printf
(
"NewCom [%12.5e %12.5e %12.5e]
\n
"
,
newcom
[
0
],
newcom
[
1
],
newcom
[
2
]
);
}
int
index
=
0
;
double
energy
=
0.0
;
for
(
int
ii
=
0
;
ii
<
_numberOfParticles
;
ii
++
,
index
+=
3
){
energy
+=
_masses
[
ii
]
*
(
velocity
[
index
]
*
velocity
[
index
]
+
velocity
[
index
+
1
]
*
velocity
[
index
+
1
]
+
velocity
[
index
+
2
]
*
velocity
[
index
+
2
]);
}
//printf( " KQ=%12.5e\n", 0.5*energy );
return
0.5
*
energy
;
}
platforms/brook/src/BrookCalcKineticEnergyKernel.h
deleted
100644 → 0
View file @
82e0bd2f
#ifndef OPENMM_BROOK_CALC_KINETIC_ENERGY_KERNEL_H_
#define OPENMM_BROOK_CALC_KINETIC_ENERGY_KERNEL_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/kernels.h"
#include "BrookFloatStreamInternal.h"
#include "OpenMMBrookInterface.h"
#include "BrookVelocityCenterOfMassRemoval.h"
namespace
OpenMM
{
/**
* Brook class for calculating kinetic energy
*/
class
BrookCalcKineticEnergyKernel
:
public
CalcKineticEnergyKernel
{
public:
/**
* BrookCalcKineticEnergyKernel constructor
*
* @param name name of the stream to create
* @param platform platform
* @param OpenMMBrookInterface OpenMM-Brook interface
* @param System System reference
*/
BrookCalcKineticEnergyKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
);
/**
* BrookCalcKineticEnergyKernel destructor
*
*/
~
BrookCalcKineticEnergyKernel
();
/**
* Initialize the kernel
*
* @param system System reference
*
*/
void
initialize
(
const
System
&
system
);
/**
* Execute the kernel.
*
* @param context ContextImpl reference
*
*/
double
execute
(
ContextImpl
&
context
);
private:
int
_numberOfParticles
;
// masses
BrookOpenMMFloat
*
_masses
;
// interface
OpenMMBrookInterface
&
_openMMBrookInterface
;
// System reference
System
&
_system
;
BrookVelocityCenterOfMassRemoval
*
_brookVelocityCenterOfMassRemoval
;
};
}
// namespace OpenMM
#endif
/* OPENMM_BROOK_CALC_KINETIC_ENERGY_KERNEL_H_ */
platforms/brook/src/BrookCalcNonbondedForceKernel.cpp
deleted
100644 → 0
View file @
82e0bd2f
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/OpenMMException.h"
#include "BrookStreamImpl.h"
#include "BrookCalcNonbondedForceKernel.h"
#include "openmm/NonbondedForce.h"
#include <cmath>
#include <limits>
#include <sstream>
using
namespace
OpenMM
;
using
namespace
std
;
const
std
::
string
BrookCalcNonbondedForceKernel
::
BondName
=
"LJ14"
;
/**
* BrookCalcNonbondedForceKernel constructor
*
* @param name kernel name
* @param platform platform
* @param openMMBrookInterface OpenMMBrookInterface reference
* @param system System reference
*
*/
BrookCalcNonbondedForceKernel
::
BrookCalcNonbondedForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
)
:
CalcNonbondedForceKernel
(
name
,
platform
),
_openMMBrookInterface
(
openMMBrookInterface
),
_system
(
system
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcNonbondedForceKernel::BrookCalcNonbondedForceKernel";
// ---------------------------------------------------------------------------------------
_numberOfParticles
=
system
.
getNumParticles
();
_openMMBrookInterface
.
setNumberOfParticles
(
system
.
getNumParticles
()
);
_brookBondParameters
=
NULL
;
_log
=
NULL
;
const
BrookPlatform
&
brookPlatform
=
dynamic_cast
<
const
BrookPlatform
&>
(
platform
);
if
(
brookPlatform
.
getLog
()
!=
NULL
){
setLog
(
brookPlatform
.
getLog
()
);
}
}
/**
* BrookCalcNonbondedForceKernel destructor
*
*/
BrookCalcNonbondedForceKernel
::~
BrookCalcNonbondedForceKernel
(
){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookCalcNonbondedForceKernel::BrookCalcNonbondedForceKernel";
// ---------------------------------------------------------------------------------------
delete
_brookBondParameters
;
}
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
BrookCalcNonbondedForceKernel
::
getLog
(
void
)
const
{
return
_log
;
}
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
BrookCalcNonbondedForceKernel
::
setLog
(
FILE
*
log
){
_log
=
log
;
return
BrookCommon
::
DefaultReturnValue
;
}
/**
* Initialize object
*
* @param system System reference (currently not used)
* @param force NonbondedForce reference -- extract charge, and vdw parameters from this object
* @param exclusions list of execlusions
*
* @return DefaultReturnValue
*
*/
void
BrookCalcNonbondedForceKernel
::
initialize
(
const
System
&
system
,
const
NonbondedForce
&
force
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookCalcNonbondedForceKernel::initialize"
;
static
const
int
PrintOn
=
0
;
// ---------------------------------------------------------------------------------------
FILE
*
log
=
getLog
();
if
(
PrintOn
&&
log
){
(
void
)
fprintf
(
log
,
"%s begin
\n
"
,
methodName
.
c_str
()
);
fflush
(
log
);
}
else
{
log
=
NULL
;
}
_numberOfParticles
=
force
.
getNumParticles
();
/*
nonbondedMethod = CalcNonbondedForceKernel::NonbondedMethod(force.getNonbondedMethod());
nonbondedCutoff = (RealOpenMM) force.getCutoffDistance();
Vec3 boxVectors[3];
force.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
periodicBoxSize[0] = (RealOpenMM) boxVectors[0][0];
periodicBoxSize[1] = (RealOpenMM) boxVectors[1][1];
periodicBoxSize[2] = (RealOpenMM) boxVectors[2][2];
if (nonbondedMethod == NoCutoff)
neighborList = NULL;
else
neighborList = new NeighborList();
*/
// ---------------------------------------------------------------------------------------
// nonbonded
BrookNonBonded
&
brookNonBonded
=
_openMMBrookInterface
.
getBrookNonBonded
();
// charge & LJ parameters
std
::
vector
<
std
::
vector
<
double
>
>
nonbondedParameters
;
nonbondedParameters
.
resize
(
_numberOfParticles
);
for
(
int
ii
=
0
;
ii
<
_numberOfParticles
;
ii
++
){
double
charge
,
radius
,
depth
;
force
.
getParticleParameters
(
ii
,
charge
,
radius
,
depth
);
nonbondedParameters
[
ii
].
push_back
(
charge
);
nonbondedParameters
[
ii
].
push_back
(
radius
);
nonbondedParameters
[
ii
].
push_back
(
depth
);
}
// Go through the exclusions.
std
::
vector
<
std
::
set
<
int
>
>
exclusions
(
_numberOfParticles
);
std
::
vector
<
int
>
nb14s
;
for
(
int
i
=
0
;
i
<
force
.
getNumExceptions
();
i
++
)
{
int
particle1
,
particle2
;
double
chargeProd
,
sigma
,
epsilon
;
force
.
getExceptionParameters
(
i
,
particle1
,
particle2
,
chargeProd
,
sigma
,
epsilon
);
exclusions
[
particle1
].
insert
(
particle2
);
exclusions
[
particle2
].
insert
(
particle1
);
if
(
chargeProd
!=
0.0
||
epsilon
!=
0.0
)
nb14s
.
push_back
(
i
);
}
brookNonBonded
.
setup
(
_numberOfParticles
,
nonbondedParameters
,
exclusions
,
getPlatform
()
);
_openMMBrookInterface
.
setTriggerForceKernel
(
this
);
_openMMBrookInterface
.
setTriggerEnergyKernel
(
this
);
// echo contents
if
(
log
){
std
::
string
contents
=
brookNonBonded
.
getContentsString
(
);
(
void
)
fprintf
(
log
,
"%s brookNonBonded::contents
\n
%s"
,
methodName
.
c_str
(),
contents
.
c_str
()
);
(
void
)
fflush
(
log
);
}
// nonbonded 14 ixns
initialize14Interactions
(
system
,
force
,
nb14s
);
}
/**
* Initialize the kernel, setting up the values of all the force field parameters.
*
* @param system System reference
* @param force HarmonicLJ14Force reference
* @param nb14s which of the exceptions need to be calculated
*/
void
BrookCalcNonbondedForceKernel
::
initialize14Interactions
(
const
System
&
system
,
const
NonbondedForce
&
force
,
const
std
::
vector
<
int
>&
nb14s
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookCalcNonbondedForceKernel::initialize14Interactions"
;
// ---------------------------------------------------------------------------------------
FILE
*
log
=
getLog
();
//(void) fprintf( log, "%s begin\n", methodName.c_str() ); fflush( log );
// ---------------------------------------------------------------------------------------
// create _brookBondParameters object containing particle indices/parameters
int
numberOf14Forces
=
nb14s
.
size
();
if
(
numberOf14Forces
>
0
){
_brookBondParameters
=
new
BrookBondParameters
(
BondName
,
NumberOfParticlesInBond
,
NumberOfParametersInBond
,
numberOf14Forces
,
getLog
()
);
for
(
int
ii
=
0
;
ii
<
numberOf14Forces
;
ii
++
){
int
particle1
,
particle2
;
double
charge
,
radius
,
depth
;
int
particles
[
NumberOfParticlesInBond
];
double
parameters
[
NumberOfParametersInBond
];
force
.
getExceptionParameters
(
nb14s
[
ii
],
particle1
,
particle2
,
charge
,
radius
,
depth
);
//(void) fprintf( log, "%s idx=%d [%d %d] [%f %f %f]\n", methodName.c_str(), ii, particle1, particle2, charge, radius, depth );
particles
[
0
]
=
particle1
;
particles
[
1
]
=
particle2
;
parameters
[
0
]
=
charge
;
parameters
[
1
]
=
radius
;
parameters
[
2
]
=
depth
;
_brookBondParameters
->
setBond
(
ii
,
particles
,
parameters
);
}
_openMMBrookInterface
.
setNonBonded14ForceParameters
(
_brookBondParameters
);
if
(
log
){
std
::
string
contents
=
_brookBondParameters
->
getContentsString
(
);
(
void
)
fprintf
(
log
,
"%s contents:
\n
%s"
,
methodName
.
c_str
(),
contents
.
c_str
()
);
(
void
)
fflush
(
log
);
}
}
else
if
(
log
){
(
void
)
fprintf
(
log
,
"%s no 14 ixns
\n
"
,
methodName
.
c_str
()
);
(
void
)
fflush
(
log
);
}
// ---------------------------------------------------------------------------------------
}
/**
* Execute the kernel to calculate the nonbonded forces
*
* @param context ContextImpl context
*
*/
void
BrookCalcNonbondedForceKernel
::
executeForces
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
static
const
std
::
string
methodName
=
"BrookCalcNonbondedForceKernel::executeForces"
;
// ---------------------------------------------------------------------------------------
if
(
_openMMBrookInterface
.
getTriggerForceKernel
()
==
this
){
_openMMBrookInterface
.
computeForces
(
context
);
}
// ---------------------------------------------------------------------------------------
}
/**
* Execute the kernel to calculate the energy.
*
* @param context ContextImpl context
*
* @return potential energy due to the NonbondedForce
* Currently always return 0.0 since energies not calculated on gpu
*
*/
double
BrookCalcNonbondedForceKernel
::
executeEnergy
(
ContextImpl
&
context
){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookCalcNonbondedForceKernel::executeEnergy";
// ---------------------------------------------------------------------------------------
if
(
_openMMBrookInterface
.
getTriggerEnergyKernel
()
==
this
){
return
(
double
)
_openMMBrookInterface
.
computeEnergy
(
context
,
_system
);
}
else
{
return
0.0
;
}
}
platforms/brook/src/BrookCalcNonbondedForceKernel.h
deleted
100644 → 0
View file @
82e0bd2f
#ifndef OPENMM_BROOK_CALC_NONBONDED_FORCE_KERNEL_H_
#define OPENMM_BROOK_CALC_NONBONDED_FORCE_KERNEL_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/kernels.h"
#include "OpenMMBrookInterface.h"
#include "openmm/NonbondedForce.h"
namespace
OpenMM
{
/**
* This kernel is invoked by NonbondedForce to calculate the forces acting on the system.
*/
class
BrookCalcNonbondedForceKernel
:
public
CalcNonbondedForceKernel
{
public:
BrookCalcNonbondedForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenMMBrookInterface
&
openMMBrookInterface
,
System
&
system
);
~
BrookCalcNonbondedForceKernel
();
/**
* Initialize the kernel
*
* @param system the System this kernel will be applied to
* @param force the NonbondedForce this kernel will be used for
*/
void
initialize
(
const
System
&
system
,
const
NonbondedForce
&
force
);
/**
* Initialize the 14 ixns
*
* @param system the System this kernel will be applied to
* @param force the NonbondedForce this kernel will be used for
* @param nb14s which of the exceptions need to be calculated
*/
void
initialize14Interactions
(
const
System
&
system
,
const
NonbondedForce
&
force
,
const
std
::
vector
<
int
>&
nb14s
);
/**
* Execute the kernel to calculate the forces.
*
* @param positions a Stream of type Double3 containing the position (x, y, z) of each particle
* @param forces a Stream of type Double3 containing the force (x, y, z) on each particle. On entry, this contains the forces that
* have been calculated so far. The kernel should add its own forces to the values already in the stream.
*/
void
executeForces
(
const
Stream
&
positions
,
Stream
&
forces
);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
*/
void
executeForces
(
ContextImpl
&
context
);
/**
* Execute the kernel to calculate the energy.
*
* @param positions a Stream of type Double3 containing the position (x, y, z) of each particle
*
* @return the potential energy due to the NonbondedForce
*
* Currently always return 0.0 since energies not calculated on gpu
*/
double
executeEnergy
(
const
Stream
&
positions
);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the NonbondedForce
*/
double
executeEnergy
(
ContextImpl
&
context
);
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int
setLog
(
FILE
*
log
);
/*
* Get contents of object
*
* @param level of dump
*
* @return string containing contents
*
* */
std
::
string
getContents
(
int
level
)
const
;
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE
*
getLog
(
void
)
const
;
private:
// LJ14 'bond' name
static
const
std
::
string
BondName
;
// number of LJ14 particles/parameters in 'bond'
static
const
int
NumberOfParticlesInBond
=
2
;
static
const
int
NumberOfParametersInBond
=
3
;
// log file reference
FILE
*
_log
;
// number of particles
int
_numberOfParticles
;
OpenMMBrookInterface
&
_openMMBrookInterface
;
System
&
_system
;
BrookBondParameters
*
_brookBondParameters
;
};
}
// namespace OpenMM
#endif
/* OPENMM_BROOK_CALC_NONBONDED_FORCE_KERNEL_H_ */
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