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tsoc
openmm
Commits
d910182a
Commit
d910182a
authored
Apr 12, 2014
by
Jason Swails
Browse files
Merge branch 'master' of
http://github.com/SimTk/openmm
parents
80f9dfff
230819d1
Changes
26
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20 changed files
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106 additions
and
336 deletions
+106
-336
CMakeLists.txt
CMakeLists.txt
+6
-20
platforms/cpu/CMakeLists.txt
platforms/cpu/CMakeLists.txt
+6
-21
platforms/cpu/sharedTarget/CMakeLists.txt
platforms/cpu/sharedTarget/CMakeLists.txt
+1
-6
platforms/cpu/staticTarget/CMakeLists.txt
platforms/cpu/staticTarget/CMakeLists.txt
+1
-6
platforms/cuda/CMakeLists.txt
platforms/cuda/CMakeLists.txt
+6
-21
platforms/cuda/sharedTarget/CMakeLists.txt
platforms/cuda/sharedTarget/CMakeLists.txt
+1
-6
platforms/cuda/staticTarget/CMakeLists.txt
platforms/cuda/staticTarget/CMakeLists.txt
+1
-6
platforms/opencl/CMakeLists.txt
platforms/opencl/CMakeLists.txt
+6
-21
platforms/opencl/sharedTarget/CMakeLists.txt
platforms/opencl/sharedTarget/CMakeLists.txt
+1
-6
platforms/opencl/src/kernels/gbsaObc_cpu.cl
platforms/opencl/src/kernels/gbsaObc_cpu.cl
+21
-4
platforms/opencl/staticTarget/CMakeLists.txt
platforms/opencl/staticTarget/CMakeLists.txt
+1
-6
plugins/amoeba/CMakeLists.txt
plugins/amoeba/CMakeLists.txt
+6
-18
plugins/amoeba/platforms/cuda/CMakeLists.txt
plugins/amoeba/platforms/cuda/CMakeLists.txt
+8
-31
plugins/amoeba/platforms/reference/CMakeLists.txt
plugins/amoeba/platforms/reference/CMakeLists.txt
+6
-24
plugins/cpupme/CMakeLists.txt
plugins/cpupme/CMakeLists.txt
+8
-29
plugins/cpupme/tests/CMakeLists.txt
plugins/cpupme/tests/CMakeLists.txt
+0
-4
plugins/drude/CMakeLists.txt
plugins/drude/CMakeLists.txt
+6
-18
plugins/drude/platforms/cuda/CMakeLists.txt
plugins/drude/platforms/cuda/CMakeLists.txt
+8
-32
plugins/drude/platforms/opencl/CMakeLists.txt
plugins/drude/platforms/opencl/CMakeLists.txt
+8
-32
plugins/drude/platforms/reference/CMakeLists.txt
plugins/drude/platforms/reference/CMakeLists.txt
+5
-25
No files found.
CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM
#
# Creates OpenMM library, base name=OpenMM.
# Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d).
# Creates OpenMM library.
#
# Windows:
# OpenMM
[_d]
.dll
# OpenMM
[_d]
.lib
# OpenMM_static
[_d]
.lib
# OpenMM.dll
# OpenMM.lib
# OpenMM_static.lib
# Unix:
# libOpenMM
[_d]
.so
# libOpenMM_static
[_d]
.a
# libOpenMM.so
# libOpenMM_static.a
#----------------------------------------------------
find_program
(
PYTHON_EXECUTABLE NAMES python
)
...
...
@@ -211,18 +209,6 @@ ENDIF(NOT LIBRARY_OUTPUT_PATH)
SET
(
${
PROJECT_NAME
}
_EXECUTABLE_DIR
${
EXECUTABLE_OUTPUT_PATH
}
/
${
CMAKE_CFG_INTDIR
}
)
SET
(
${
PROJECT_NAME
}
_LIBRARY_DIR
${
LIBRARY_OUTPUT_PATH
}
/
${
CMAKE_CFG_INTDIR
}
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_TARGET
}
_d
)
SET
(
STATIC_TARGET
${
STATIC_TARGET
}
_d
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
# used by plugin
SET
(
OPENMM_DIR
${
CMAKE_CURRENT_SOURCE_DIR
}
)
...
...
platforms/cpu/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM CPU Platform
#
# Creates OpenMM library, base name=OpenMMCPU.
# Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d).
# Creates OpenMMCPU library.
#
# Windows:
# OpenMMCPU
[_d]
.dll
# OpenMMCPU
[_d]
.lib
# OpenMMCPU_static
[_d]
.lib
# OpenMMCPU.dll
# OpenMMCPU.lib
# OpenMMCPU_static.lib
# Unix:
# libOpenMMCPU
[_d]
.so
# libOpenMMCPU_static
[_d]
.a
# libOpenMMCPU.so
# libOpenMMCPU_static.a
#----------------------------------------------------
SUBDIRS
(
tests
)
...
...
@@ -30,19 +28,6 @@ SET(SHARED_TARGET ${OPENMMCPU_LIBRARY_NAME})
SET
(
STATIC_TARGET
${
OPENMMCPU_LIBRARY_NAME
}
_static
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_TARGET
}
_d
)
SET
(
STATIC_TARGET
${
STATIC_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
...
...
platforms/cpu/sharedTarget/CMakeLists.txt
View file @
d910182a
...
...
@@ -13,12 +13,7 @@ FOREACH(file ${SOURCE_FILES})
ENDFOREACH
(
file
)
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
PTHREADS_LIB
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
"
COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_CPU_BUILDING_SHARED_LIBRARY"
)
INSTALL_TARGETS
(
/lib/plugins RUNTIME_DIRECTORY /lib/plugins
${
SHARED_TARGET
}
)
platforms/cpu/staticTarget/CMakeLists.txt
View file @
d910182a
...
...
@@ -13,12 +13,7 @@ FOREACH(file ${SOURCE_FILES})
ENDFOREACH
(
file
)
ADD_LIBRARY
(
${
STATIC_TARGET
}
STATIC
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
MAIN_OPENMM_LIB
}
${
PTHREADS_LIB_STATIC
}
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
PTHREADS_LIB_STATIC
}
)
#-DPTW32_STATIC_LIB only works for the windows pthreads.
SET_TARGET_PROPERTIES
(
${
STATIC_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
"
COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_CPU_BUILDING_STATIC_LIBRARY -DPTW32_STATIC_LIB"
)
...
...
platforms/cuda/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM CUDA Platform
#
# Creates OpenMM library, base name=OpenMMCUDA.
# Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d).
# Creates OpenMMCUDA library.
#
# Windows:
# OpenMMCUDA
[_d]
.dll
# OpenMMCUDA
[_d]
.lib
# OpenMMCUDA_static
[_d]
.lib
# OpenMMCUDA.dll
# OpenMMCUDA.lib
# OpenMMCUDA_static.lib
# Unix:
# libOpenMMCUDA
[_d]
.so
# libOpenMMCUDA_static
[_d]
.a
# libOpenMMCUDA.so
# libOpenMMCUDA_static.a
#----------------------------------------------------
set
(
OPENMM_BUILD_CUDA_TESTS TRUE CACHE BOOL
"Whether to build CUDA test cases"
)
...
...
@@ -33,19 +31,6 @@ SET(SHARED_TARGET ${OPENMMCUDA_LIBRARY_NAME})
SET
(
STATIC_TARGET
${
OPENMMCUDA_LIBRARY_NAME
}
_static
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_TARGET
}
_d
)
SET
(
STATIC_TARGET
${
STATIC_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
...
...
platforms/cuda/sharedTarget/CMakeLists.txt
View file @
d910182a
...
...
@@ -13,12 +13,7 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H}
SET_SOURCE_FILES_PROPERTIES
(
${
CUDA_KERNELS_CPP
}
${
CUDA_KERNELS_H
}
PROPERTIES GENERATED TRUE
)
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
${
CUDA_CUDA_LIBRARY
}
${
CUDA_cufft_LIBRARY
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
CUDA_CUDA_LIBRARY
}
${
CUDA_cufft_LIBRARY
}
${
PTHREADS_LIB
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_CUDA_BUILDING_SHARED_LIBRARY"
)
IF
(
APPLE
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-F/Library/Frameworks -framework CUDA"
)
...
...
platforms/cuda/staticTarget/CMakeLists.txt
View file @
d910182a
...
...
@@ -13,12 +13,7 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H}
SET_SOURCE_FILES_PROPERTIES
(
${
CUDA_KERNELS_CPP
}
${
CUDA_KERNELS_H
}
PROPERTIES GENERATED TRUE
)
ADD_LIBRARY
(
${
STATIC_TARGET
}
STATIC
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
MAIN_OPENMM_LIB
}
${
CUDA_CUDA_LIBRARY
}
${
CUDA_cufft_LIBRARY
}
${
PTHREADS_LIB_STATIC
}
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
CUDA_CUDA_LIBRARY
}
${
CUDA_cufft_LIBRARY
}
${
PTHREADS_LIB_STATIC
}
)
#-DPTW32_STATIC_LIB only works for the windows pthreads.
SET_TARGET_PROPERTIES
(
${
STATIC_TARGET
}
PROPERTIES COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_CUDA_BUILDING_STATIC_LIBRARY -DPTW32_STATIC_LIB"
)
IF
(
APPLE
)
...
...
platforms/opencl/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM OpenCL Platform
#
# Creates OpenMM library, base name=OpenMMOpenCL.
# Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d).
# Creates OpenMMOpenCL library.
#
# Windows:
# OpenMMOpenCL
[_d]
.dll
# OpenMMOpenCL
[_d]
.lib
# OpenMMOpenCL_static
[_d]
.lib
# OpenMMOpenCL.dll
# OpenMMOpenCL.lib
# OpenMMOpenCL_static.lib
# Unix:
# libOpenMMOpenCL
[_d]
.so
# libOpenMMOpenCL_static
[_d]
.a
# libOpenMMOpenCL.so
# libOpenMMOpenCL_static.a
#----------------------------------------------------
set
(
OPENMM_BUILD_OPENCL_TESTS TRUE CACHE BOOL
"Whether to build OpenCL test cases"
)
...
...
@@ -33,19 +31,6 @@ SET(SHARED_TARGET ${OPENMMOPENCL_LIBRARY_NAME})
SET
(
STATIC_TARGET
${
OPENMMOPENCL_LIBRARY_NAME
}
_static
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_TARGET
}
_d
)
SET
(
STATIC_TARGET
${
STATIC_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
...
...
platforms/opencl/sharedTarget/CMakeLists.txt
View file @
d910182a
...
...
@@ -13,12 +13,7 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CL_KERNELS_CPP} ${CL_KERNELS_H}
SET_SOURCE_FILES_PROPERTIES
(
${
CL_KERNELS_CPP
}
${
CL_KERNELS_H
}
PROPERTIES GENERATED TRUE
)
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
${
OPENCL_LIBRARIES
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
OPENCL_LIBRARIES
}
${
PTHREADS_LIB
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
"
COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_OPENCL_BUILDING_SHARED_LIBRARY"
)
INSTALL_TARGETS
(
/lib/plugins RUNTIME_DIRECTORY /lib/plugins
${
SHARED_TARGET
}
)
platforms/opencl/src/kernels/gbsaObc_cpu.cl
View file @
d910182a
...
...
@@ -468,11 +468,16 @@ __kernel void computeGBSAForce1(
real expTerm = EXP(-D_ij);
real denominator2 = r2 + alpha2_ij*expTerm;
real denominator = SQRT(denominator2);
real tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
real scaledChargeProduct = PREFACTOR*posq1.w*posq2.w;
real tempEnergy = scaledChargeProduct*RECIP(denominator);
real Gpol = tempEnergy*RECIP(denominator2);
real dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij);
real dEdR = Gpol*(1.0f - 0.25f*expTerm);
force.w += dGpol_dalpha2_ij*bornRadius2;
#ifdef USE_CUTOFF
if (atom1 != y*TILE_SIZE+j)
tempEnergy -= scaledChargeProduct/CUTOFF;
#endif
energy += 0.5f*tempEnergy;
delta.xyz *= dEdR;
force.xyz -= delta.xyz;
...
...
@@ -527,11 +532,15 @@ __kernel void computeGBSAForce1(
real expTerm = EXP(-D_ij);
real denominator2 = r2 + alpha2_ij*expTerm;
real denominator = SQRT(denominator2);
real tempEnergy = (PREFACTOR*posq1.w*posq2.w)*RECIP(denominator);
real scaledChargeProduct = PREFACTOR*posq1.w*posq2.w;
real tempEnergy = scaledChargeProduct*RECIP(denominator);
real Gpol = tempEnergy*RECIP(denominator2);
real dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f+D_ij);
real dEdR = Gpol*(1.0f - 0.25f*expTerm);
force.w += dGpol_dalpha2_ij*bornRadius2;
#ifdef USE_CUTOFF
tempEnergy -= scaledChargeProduct/CUTOFF;
#endif
energy += tempEnergy;
delta.xyz *= dEdR;
force.xyz -= delta.xyz;
...
...
@@ -684,11 +693,15 @@ __kernel void computeGBSAForce1(
real
expTerm
=
EXP
(
-D_ij
)
;
real
denominator2
=
r2
+
alpha2_ij*expTerm
;
real
denominator
=
SQRT
(
denominator2
)
;
real
tempEnergy
=
(
PREFACTOR*posq1.w*posq2.w
)
*RECIP
(
denominator
)
;
real
scaledChargeProduct
=
PREFACTOR*posq1.w*posq2.w
;
real
tempEnergy
=
scaledChargeProduct*RECIP
(
denominator
)
;
real
Gpol
=
tempEnergy*RECIP
(
denominator2
)
;
real
dGpol_dalpha2_ij
=
-0.5f*Gpol*expTerm*
(
1.0f+D_ij
)
;
real
dEdR
=
Gpol*
(
1.0f
-
0.25f*expTerm
)
;
force.w
+=
dGpol_dalpha2_ij*bornRadius2
;
#
ifdef
USE_CUTOFF
tempEnergy
-=
scaledChargeProduct/CUTOFF
;
#
endif
energy
+=
tempEnergy
;
delta.xyz
*=
dEdR
;
force.xyz
-=
delta.xyz
;
...
...
@@ -744,11 +757,15 @@ __kernel void computeGBSAForce1(
real
expTerm
=
EXP
(
-D_ij
)
;
real
denominator2
=
r2
+
alpha2_ij*expTerm
;
real
denominator
=
SQRT
(
denominator2
)
;
real
tempEnergy
=
(
PREFACTOR*posq1.w*posq2.w
)
*RECIP
(
denominator
)
;
real
scaledChargeProduct
=
PREFACTOR*posq1.w*posq2.w
;
real
tempEnergy
=
scaledChargeProduct*RECIP
(
denominator
)
;
real
Gpol
=
tempEnergy*RECIP
(
denominator2
)
;
real
dGpol_dalpha2_ij
=
-0.5f*Gpol*expTerm*
(
1.0f+D_ij
)
;
real
dEdR
=
Gpol*
(
1.0f
-
0.25f*expTerm
)
;
force.w
+=
dGpol_dalpha2_ij*bornRadius2
;
#
ifdef
USE_CUTOFF
tempEnergy
-=
scaledChargeProduct/CUTOFF
;
#
endif
energy
+=
tempEnergy
;
delta.xyz
*=
dEdR
;
force.xyz
-=
delta.xyz
;
...
...
platforms/opencl/staticTarget/CMakeLists.txt
View file @
d910182a
...
...
@@ -13,12 +13,7 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CL_KERNELS_CPP} ${CL_KERNELS_H}
SET_SOURCE_FILES_PROPERTIES
(
${
CL_KERNELS_CPP
}
${
CL_KERNELS_H
}
PROPERTIES GENERATED TRUE
)
ADD_LIBRARY
(
${
STATIC_TARGET
}
STATIC
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
MAIN_OPENMM_LIB
}
${
OPENCL_LIBRARIES
}
${
PTHREADS_LIB_STATIC
}
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
OPENCL_LIBRARIES
}
${
PTHREADS_LIB_STATIC
}
)
#-DPTW32_STATIC_LIB only works for the windows pthreads.
SET_TARGET_PROPERTIES
(
${
STATIC_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
"
COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_OPENCL_BUILDING_STATIC_LIBRARY -DPTW32_STATIC_LIB"
)
...
...
plugins/amoeba/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM Amoeba Plugin
#
# Creates OpenMM Amoeba plugin library, base name=OpenMMAmoeba.
# Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d).
# Creates OpenMMAmoeba plugin library.
#
# Windows:
# OpenMMAmoeba
[_d]
.dll
# OpenMMAmoeba
[_d]
.lib
# OpenMMAmoeba_static
[_d]
.lib
# OpenMMAmoeba.dll
# OpenMMAmoeba.lib
# OpenMMAmoeba_static.lib
# Unix:
# libOpenMMAmoeba
[_d]
.so
# libOpenMMAmoeba_static
[_d]
.a
# libOpenMMAmoeba.so
# libOpenMMAmoeba_static.a
#----------------------------------------------------
#INCLUDE(Dart)
...
...
@@ -36,12 +34,6 @@ ADD_DEFINITIONS(-DOPENMM_AMOEBA_LIBRARY_NAME=${OPENMM_AMOEBA_LIBRARY_NAME}
SET
(
SHARED_AMOEBA_TARGET
${
OPENMM_AMOEBA_LIBRARY_NAME
}
)
SET
(
STATIC_AMOEBA_TARGET
${
OPENMM_AMOEBA_LIBRARY_NAME
}
_static
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_AMOEBA_TARGET
${
SHARED_AMOEBA_TARGET
}
_d
)
SET
(
STATIC_AMOEBA_TARGET
${
STATIC_AMOEBA_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_AMOEBA_INCLUDE_DIRS
)
# start empty
...
...
@@ -123,10 +115,6 @@ IF(DL_LIBRARY)
ENDIF
(
DL_LIBRARY
)
SET
(
OpenMMLib OpenMM
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
OpenMMLib
${
OpenMMLib
}
_d
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_AMOEBA_TARGET
}
${
SHARED_TARGET
}
)
IF
(
OPENMM_BUILD_STATIC_LIB
)
...
...
plugins/amoeba/platforms/cuda/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM CUDA Amoeba Implementation
#
# Creates OpenMM library, base name=OpenMMAmoebaCUDA.
# Default libraries are shared & optimized. Variants
# are created for debug (_d).
# Creates OpenMMAmoebaCUDA library.
#
# Windows:
# OpenMMAmoebaCUDA
[_d]
.dll
# OpenMMAmoebaCUDA
[_d]
.lib
# OpenMMAmoebaCUDA.dll
# OpenMMAmoebaCUDA.lib
# Unix:
# libOpenMMAmoebaCUDA
[_d]
.so
# libOpenMMAmoebaCUDA.so
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
...
...
@@ -25,18 +23,6 @@ SET(OPENMMAMOEBACUDA_LIBRARY_NAME OpenMMAmoebaCUDA)
SET
(
SHARED_TARGET
${
OPENMMAMOEBACUDA_LIBRARY_NAME
}
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_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
...
...
@@ -101,14 +87,9 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H}
SET_SOURCE_FILES_PROPERTIES
(
${
CUDA_KERNELS_CPP
}
${
CUDA_KERNELS_H
}
PROPERTIES GENERATED TRUE
)
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
${
CUDA_LIBRARIES
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
debug
${
OPENMM_LIBRARY_NAME
}
CUDA_d optimized
${
OPENMM_LIBRARY_NAME
}
CUDA
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
debug
${
SHARED_AMOEBA_TARGET
}
optimized
${
SHARED_AMOEBA_TARGET
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
CUDA_LIBRARIES
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
CUDA
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
SHARED_AMOEBA_TARGET
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_BUILDING_SHARED_LIBRARY"
)
IF
(
APPLE
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-F/Library/Frameworks -framework CUDA"
)
...
...
@@ -119,11 +100,7 @@ ENDIF (APPLE)
INSTALL
(
TARGETS
${
SHARED_TARGET
}
DESTINATION
${
CMAKE_INSTALL_PREFIX
}
/lib/plugins
)
# Ensure that links to the main CUDA library will be resolved.
IF
(
APPLE
)
IF
(
CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
CUDA_LIBRARY libOpenMMCUDA_d.dylib
)
ELSE
(
CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
CUDA_LIBRARY libOpenMMCUDA.dylib
)
ENDIF
(
CMAKE_BUILD_TYPE MATCHES Debug
)
INSTALL
(
CODE
"EXECUTE_PROCESS(COMMAND install_name_tool -change
${
CUDA_LIBRARY
}
@loader_path/
${
CUDA_LIBRARY
}
${
CMAKE_INSTALL_PREFIX
}
/lib/plugins/lib
${
SHARED_TARGET
}
.dylib)"
)
ENDIF
(
APPLE
)
if
(
OPENMM_BUILD_CUDA_TESTS
)
...
...
plugins/amoeba/platforms/reference/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM Reference Amoeba Implementation
#
# Creates OpenMM library, base name=OpenMMAmoebaReference.
# Default libraries are shared & optimized. Variants
# are created for debug (_d).
# Creates OpenMMAmoebaReference library.
#
# Windows:
# OpenMMAmoebaReference
[_d]
.dll
# OpenMMAmoebaReference
[_d]
.lib
# OpenMMAmoebaReference.dll
# OpenMMAmoebaReference.lib
# Unix:
# libOpenMMAmoebaReference
[_d]
.so
# libOpenMMAmoebaReference.so
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
...
...
@@ -23,17 +21,6 @@ SET(OPENMMAMOEBAREFERENCE_LIBRARY_NAME OpenMMAmoebaReference)
SET
(
SHARED_TARGET
${
OPENMMAMOEBAREFERENCE_LIBRARY_NAME
}
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_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
...
...
@@ -81,13 +68,8 @@ INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/reference/src/SimTKRefe
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
debug
${
SHARED_AMOEBA_TARGET
}
optimized
${
SHARED_AMOEBA_TARGET
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
SHARED_AMOEBA_TARGET
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_BUILDING_SHARED_LIBRARY"
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
"
)
...
...
plugins/cpupme/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM CPU PME Plugin
#
# Creates plugin library, base name=OpenMMPME.
# Default libraries are shared & optimized.
# Creates OpenMMPME plugin library.
#
# Windows:
# OpenMMPME[_d].dll
# OpenMMPME[_d].lib
# OpenMMPME.dll
# OpenMMPME.lib
# OpenMMPME_static.lib
# Unix:
# libOpenMMPME[_d].so
# libOpenMMPME.so
# libOpenMMPME_static.a
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
...
...
@@ -24,18 +25,6 @@ SET(OPENMMPME_LIBRARY_NAME OpenMMPME)
SET
(
SHARED_TARGET
${
OPENMMPME_LIBRARY_NAME
}
)
SET
(
STATIC_TARGET
${
OPENMMPME_LIBRARY_NAME
}
_static
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_TARGET
}
_d
)
SET
(
STATIC_TARGET
${
STATIC_TARGET
}
_d
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
# These are all the places to search for header files which are
# to be part of the API.
...
...
@@ -77,12 +66,7 @@ INCLUDE_DIRECTORIES(${FFTW_INCLUDES})
# Build the shared plugin library.
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
${
PTHREADS_LIB
}
${
FFTW_LIBRARY
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
PTHREADS_LIB
}
${
FFTW_LIBRARY
}
)
IF
(
FFTW_THREADS_LIBRARY
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
FFTW_THREADS_LIBRARY
}
)
ENDIF
(
FFTW_THREADS_LIBRARY
)
...
...
@@ -94,12 +78,7 @@ INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${SHARED_TARGET})
IF
(
OPENMM_BUILD_STATIC_LIB
)
ADD_LIBRARY
(
${
STATIC_TARGET
}
STATIC
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
MAIN_OPENMM_LIB
}
${
PTHREADS_LIB
}
${
FFTW_LIBRARY
}
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
PTHREADS_LIB
}
${
FFTW_LIBRARY
}
)
IF
(
FFTW_THREADS_LIBRARY
)
TARGET_LINK_LIBRARIES
(
${
STATIC_TARGET
}
${
FFTW_THREADS_LIBRARY
}
)
ENDIF
(
FFTW_THREADS_LIBRARY
)
...
...
plugins/cpupme/tests/CMakeLists.txt
View file @
d910182a
...
...
@@ -5,10 +5,6 @@ ENABLE_TESTING()
SET
(
SHARED_OPENMM_PME_TARGET OpenMMPME
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_OPENMM_PME_TARGET
${
SHARED_OPENMM_PME_TARGET
}
_d
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
#LINK_DIRECTORIES
# Automatically create tests using files named "Test*.cpp"
...
...
plugins/drude/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM Drude Plugin
#
# Creates OpenMM Drude plugin library, base name=OpenMMDrude.
# Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d).
# Creates OpenMMDrude plugin library.
#
# Windows:
# OpenMMDrude
[_d]
.dll
# OpenMMDrude
[_d]
.lib
# OpenMMDrude_static
[_d]
.lib
# OpenMMDrude.dll
# OpenMMDrude.lib
# OpenMMDrude_static.lib
# Unix:
# libOpenMMDrude
[_d]
.so
# libOpenMMDrude_static
[_d]
.a
# libOpenMMDrude.so
# libOpenMMDrude_static.a
#----------------------------------------------------
#INCLUDE(Dart)
...
...
@@ -24,12 +22,6 @@ SET(OPENMM_DRUDE_LIBRARY_NAME OpenMMDrude)
SET
(
SHARED_DRUDE_TARGET
${
OPENMM_DRUDE_LIBRARY_NAME
}
)
SET
(
STATIC_DRUDE_TARGET
${
OPENMM_DRUDE_LIBRARY_NAME
}
_static
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_DRUDE_TARGET
${
SHARED_DRUDE_TARGET
}
_d
)
SET
(
STATIC_DRUDE_TARGET
${
STATIC_DRUDE_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_DRUDE_INCLUDE_DIRS
)
# start empty
...
...
@@ -100,10 +92,6 @@ IF(DL_LIBRARY)
ENDIF
(
DL_LIBRARY
)
SET
(
OpenMMLib OpenMM
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
OpenMMLib
${
OpenMMLib
}
_d
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_DRUDE_TARGET
}
${
SHARED_TARGET
}
)
IF
(
OPENMM_BUILD_STATIC_LIB
)
...
...
plugins/drude/platforms/cuda/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM CUDA Drude Integrator
#
# Creates OpenMM library, base name=OpenMMDrudeCUDA.
# Default libraries are shared & optimized. Variants
# are created for debug (_d).
# Creates OpenMMDrudeCUDA library.
#
# Windows:
# OpenMMDrudeCUDA
[_d]
.dll
# OpenMMDrudeCUDA
[_d]
.lib
# OpenMMDrudeCUDA.dll
# OpenMMDrudeCUDA.lib
# Unix:
# libOpenMMDrudeCUDA
[_d]
.so
# libOpenMMDrudeCUDA.so
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
...
...
@@ -24,19 +22,6 @@ SET(OPENMMDRUDECUDA_LIBRARY_NAME OpenMMDrudeCUDA)
SET
(
SHARED_TARGET
${
OPENMMDRUDECUDA_LIBRARY_NAME
}
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_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
...
...
@@ -101,14 +86,9 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H}
SET_SOURCE_FILES_PROPERTIES
(
${
CUDA_KERNELS_CPP
}
${
CUDA_KERNELS_H
}
PROPERTIES GENERATED TRUE
)
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
${
CUDA_LIBRARIES
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
debug
${
OPENMM_LIBRARY_NAME
}
CUDA_d optimized
${
OPENMM_LIBRARY_NAME
}
CUDA
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
debug
${
SHARED_DRUDE_TARGET
}
optimized
${
SHARED_DRUDE_TARGET
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
CUDA_LIBRARIES
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
CUDA
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
SHARED_DRUDE_TARGET
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_BUILDING_SHARED_LIBRARY"
)
IF
(
APPLE
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-F/Library/Frameworks -framework CUDA"
)
...
...
@@ -119,11 +99,7 @@ ENDIF (APPLE)
INSTALL
(
TARGETS
${
SHARED_TARGET
}
DESTINATION
${
CMAKE_INSTALL_PREFIX
}
/lib/plugins
)
# Ensure that links to the main CUDA library will be resolved.
IF
(
APPLE
)
IF
(
CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
CUDA_LIBRARY libOpenMMCUDA_d.dylib
)
ELSE
(
CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
CUDA_LIBRARY libOpenMMCUDA.dylib
)
ENDIF
(
CMAKE_BUILD_TYPE MATCHES Debug
)
INSTALL
(
CODE
"EXECUTE_PROCESS(COMMAND install_name_tool -change
${
CUDA_LIBRARY
}
@loader_path/
${
CUDA_LIBRARY
}
${
CMAKE_INSTALL_PREFIX
}
/lib/plugins/lib
${
SHARED_TARGET
}
.dylib)"
)
ENDIF
(
APPLE
)
if
(
OPENMM_BUILD_CUDA_TESTS
)
...
...
plugins/drude/platforms/opencl/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM OpenCL Drude Integrator
#
# Creates OpenMM library, base name=OpenMMDrudeOpenCL.
# Default libraries are shared & optimized. Variants
# are created for debug (_d).
# Creates OpenMMDrudeOpenCL library.
#
# Windows:
# OpenMMDrudeOpenCL
[_d]
.dll
# OpenMMDrudeOpenCL
[_d]
.lib
# OpenMMDrudeOpenCL.dll
# OpenMMDrudeOpenCL.lib
# Unix:
# libOpenMMDrudeOpenCL
[_d]
.so
# libOpenMMDrudeOpenCL.so
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
...
...
@@ -24,19 +22,6 @@ SET(OPENMMDRUDEOPENCL_LIBRARY_NAME OpenMMDrudeOpenCL)
SET
(
SHARED_TARGET
${
OPENMMDRUDEOPENCL_LIBRARY_NAME
}
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_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
...
...
@@ -101,24 +86,15 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CL_KERNELS_CPP} ${CL_KERNELS_H}
SET_SOURCE_FILES_PROPERTIES
(
${
CL_KERNELS_CPP
}
${
CL_KERNELS_H
}
PROPERTIES GENERATED TRUE
)
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
${
OPENCL_LIBRARIES
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
debug
${
OPENMM_LIBRARY_NAME
}
OpenCL_d optimized
${
OPENMM_LIBRARY_NAME
}
OpenCL
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
debug
${
SHARED_DRUDE_TARGET
}
optimized
${
SHARED_DRUDE_TARGET
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
${
OPENCL_LIBRARIES
}
${
PTHREADS_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
OpenCL
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
SHARED_DRUDE_TARGET
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
"
COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_BUILDING_SHARED_LIBRARY"
)
INSTALL
(
TARGETS
${
SHARED_TARGET
}
DESTINATION
${
CMAKE_INSTALL_PREFIX
}
/lib/plugins
)
# Ensure that links to the main OpenCL library will be resolved.
IF
(
APPLE
)
IF
(
CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
OPENCL_LIBRARY libOpenMMOpenCL_d.dylib
)
ELSE
(
CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
OPENCL_LIBRARY libOpenMMOpenCL.dylib
)
ENDIF
(
CMAKE_BUILD_TYPE MATCHES Debug
)
INSTALL
(
CODE
"EXECUTE_PROCESS(COMMAND install_name_tool -change
${
OPENCL_LIBRARY
}
@loader_path/
${
OPENCL_LIBRARY
}
${
CMAKE_INSTALL_PREFIX
}
/lib/plugins/lib
${
SHARED_TARGET
}
.dylib)"
)
ENDIF
(
APPLE
)
if
(
OPENMM_BUILD_OPENCL_TESTS
)
...
...
plugins/drude/platforms/reference/CMakeLists.txt
View file @
d910182a
#---------------------------------------------------
# OpenMM Reference Drude Integrator
#
# Creates OpenMM library, base name=OpenMMDrudeReference.
# Default libraries are shared & optimized. Variants
# are created for debug (_d).
# Creates OpenMMDrudeReference library.
#
# Windows:
# OpenMMDrudeReference
[_d]
.dll
# OpenMMDrudeReference
[_d]
.lib
# OpenMMDrudeReference.dll
# OpenMMDrudeReference.lib
# Unix:
# libOpenMMDrudeReference
[_d]
.so
# libOpenMMDrudeReference.so
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
...
...
@@ -24,19 +22,6 @@ SET(OPENMMDRUDEREFERENCE_LIBRARY_NAME OpenMMDrudeReference)
SET
(
SHARED_TARGET
${
OPENMMDRUDEREFERENCE_LIBRARY_NAME
}
)
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF
(
MSVC
)
SET
(
CMAKE_DEBUG_POSTFIX
"_d"
CACHE INTERNAL
""
FORCE
)
ENDIF
(
MSVC
)
# But on Unix or Cygwin we have to add the suffix manually
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
SHARED_TARGET
${
SHARED_TARGET
}
_d
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
# These are all the places to search for header files which are
# to be part of the API.
SET
(
API_INCLUDE_DIRS
)
# start empty
...
...
@@ -84,12 +69,7 @@ INCLUDE_DIRECTORIES(${REFERENCE_INCLUDE_DIR})
ADD_LIBRARY
(
${
SHARED_TARGET
}
SHARED
${
SOURCE_FILES
}
${
SOURCE_INCLUDE_FILES
}
${
API_ABS_INCLUDE_FILES
}
)
IF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
_d
)
ELSE
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
SET
(
MAIN_OPENMM_LIB
${
OPENMM_LIBRARY_NAME
}
)
ENDIF
(
UNIX AND CMAKE_BUILD_TYPE MATCHES Debug
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
MAIN_OPENMM_LIB
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
${
OPENMM_LIBRARY_NAME
}
)
TARGET_LINK_LIBRARIES
(
${
SHARED_TARGET
}
debug
${
SHARED_DRUDE_TARGET
}
optimized
${
SHARED_DRUDE_TARGET
}
)
SET_TARGET_PROPERTIES
(
${
SHARED_TARGET
}
PROPERTIES LINK_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
"
COMPILE_FLAGS
"
${
EXTRA_COMPILE_FLAGS
}
-DOPENMM_BUILDING_SHARED_LIBRARY"
)
...
...
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