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tsoc
openmm
Commits
38db8fb1
Commit
38db8fb1
authored
Apr 12, 2014
by
John Chodera (MSKCC)
Browse files
Undid some debug info.
parent
a13e3d18
Changes
4
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4 changed files
with
482 additions
and
81 deletions
+482
-81
examples/Makefile
examples/Makefile
+462
-71
platforms/reference/src/ReferenceKernels.cpp
platforms/reference/src/ReferenceKernels.cpp
+1
-0
platforms/reference/src/SimTKReference/ReferenceCustomNonbondedIxn.cpp
...erence/src/SimTKReference/ReferenceCustomNonbondedIxn.cpp
+0
-1
wrappers/python/src/swig_doxygen/doxygen/Doxyfile
wrappers/python/src/swig_doxygen/doxygen/Doxyfile
+19
-9
No files found.
examples/Makefile
View file @
38db8fb1
This diff is collapsed.
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platforms/reference/src/ReferenceKernels.cpp
View file @
38db8fb1
...
@@ -1004,6 +1004,7 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c
...
@@ -1004,6 +1004,7 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c
for
(
int
i
=
0
;
i
<
force
.
getNumInteractionGroups
();
i
++
)
{
for
(
int
i
=
0
;
i
<
force
.
getNumInteractionGroups
();
i
++
)
{
set
<
int
>
set1
,
set2
;
set
<
int
>
set1
,
set2
;
printf
(
"initializing interaction group %d
\n
"
,
i
);
// DEBUG
force
.
getInteractionGroupParameters
(
i
,
set1
,
set2
);
force
.
getInteractionGroupParameters
(
i
,
set1
,
set2
);
interactionGroups
.
push_back
(
make_pair
(
set1
,
set2
));
interactionGroups
.
push_back
(
make_pair
(
set1
,
set2
));
}
}
...
...
platforms/reference/src/SimTKReference/ReferenceCustomNonbondedIxn.cpp
View file @
38db8fb1
...
@@ -177,7 +177,6 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
...
@@ -177,7 +177,6 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
}
}
if
(
interactionGroups
.
size
()
>
0
)
{
if
(
interactionGroups
.
size
()
>
0
)
{
// The user has specified interaction groups, so compute only the requested interactions.
// The user has specified interaction groups, so compute only the requested interactions.
for
(
int
group
=
0
;
group
<
(
int
)
interactionGroups
.
size
();
group
++
)
{
for
(
int
group
=
0
;
group
<
(
int
)
interactionGroups
.
size
();
group
++
)
{
const
set
<
int
>&
set1
=
interactionGroups
[
group
].
first
;
const
set
<
int
>&
set1
=
interactionGroups
[
group
].
first
;
const
set
<
int
>&
set2
=
interactionGroups
[
group
].
second
;
const
set
<
int
>&
set2
=
interactionGroups
[
group
].
second
;
...
...
wrappers/python/src/swig_doxygen/doxygen/Doxyfile
View file @
38db8fb1
...
@@ -517,7 +517,7 @@ QUIET = NO
...
@@ -517,7 +517,7 @@ QUIET = NO
# generated by doxygen. Possible values are YES and NO. If left blank
# generated by doxygen. Possible values are YES and NO. If left blank
# NO is used.
# NO is used.
WARNINGS =
YES
WARNINGS =
NO
# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings
# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings
# for undocumented members. If EXTRACT_ALL is set to YES then this flag will
# for undocumented members. If EXTRACT_ALL is set to YES then this flag will
...
@@ -530,7 +530,7 @@ WARN_IF_UNDOCUMENTED = NO
...
@@ -530,7 +530,7 @@ WARN_IF_UNDOCUMENTED = NO
# parameters in a documented function, or documenting parameters that
# parameters in a documented function, or documenting parameters that
# don't exist or using markup commands wrongly.
# don't exist or using markup commands wrongly.
WARN_IF_DOC_ERROR =
YES
WARN_IF_DOC_ERROR =
NO
# This WARN_NO_PARAMDOC option can be abled to get warnings for
# This WARN_NO_PARAMDOC option can be abled to get warnings for
# functions that are documented, but have no documentation for their parameters
# functions that are documented, but have no documentation for their parameters
...
@@ -564,8 +564,14 @@ WARN_LOGFILE =
...
@@ -564,8 +564,14 @@ WARN_LOGFILE =
# directories like "/usr/src/myproject". Separate the files or directories
# directories like "/usr/src/myproject". Separate the files or directories
# with spaces.
# with spaces.
INPUT = "$(OPENMM_INCLUDE_PATH)/OpenMM.h" \
INPUT = "/Users/choderaj/code/openmm/openmm.jchodera/openmmapi" \
"$(OPENMM_INCLUDE_PATH)/openmm"
"/Users/choderaj/code/openmm/openmm.jchodera/olla/include/openmm/Platform.h" \
"/Users/choderaj/code/openmm/openmm.jchodera/serialization/include/openmm/serialization/SerializationNode.h" \
"/Users/choderaj/code/openmm/openmm.jchodera/serialization/include/openmm/serialization/SerializationProxy.h" \
"/Users/choderaj/code/openmm/openmm.jchodera/serialization/include/openmm/serialization/XmlSerializer.h" \
"/Users/choderaj/code/openmm/openmm.jchodera/plugins/amoeba/openmmapi" \
"/Users/choderaj/code/openmm/openmm.jchodera/plugins/rpmd/openmmapi" \
"/Users/choderaj/code/openmm/openmm.jchodera/plugins/drude/openmmapi"
# This tag can be used to specify the character encoding of the source files
# This tag can be used to specify the character encoding of the source files
# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is
# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is
...
@@ -594,7 +600,7 @@ RECURSIVE = YES
...
@@ -594,7 +600,7 @@ RECURSIVE = YES
# excluded from the INPUT source files. This way you can easily exclude a
# excluded from the INPUT source files. This way you can easily exclude a
# subdirectory from a directory tree whose root is specified with the INPUT tag.
# subdirectory from a directory tree whose root is specified with the INPUT tag.
EXCLUDE =
EXCLUDE =
*Impl.h
# The EXCLUDE_SYMLINKS tag can be used select whether or not files or
# The EXCLUDE_SYMLINKS tag can be used select whether or not files or
# directories that are symbolic links (a Unix filesystem feature) are excluded
# directories that are symbolic links (a Unix filesystem feature) are excluded
...
@@ -608,11 +614,15 @@ EXCLUDE_SYMLINKS = NO
...
@@ -608,11 +614,15 @@ EXCLUDE_SYMLINKS = NO
# against the file with absolute path, so to exclude all test directories
# against the file with absolute path, so to exclude all test directories
# for example use the pattern */test/*
# for example use the pattern */test/*
#EXCLUDE_PATTERNS = */tests/* \
# */src/* \
# */.svn/*
EXCLUDE_PATTERNS = */tests/* \
EXCLUDE_PATTERNS = */tests/* \
*/.svn/*
*/openmmapi/src/* \
*/internal/* \
*/.svn/* \
*amoebaKernels.h \
*DrudeKernels.h \
*RpmdKernels.h \
*OpenMMFortranModule.f90 \
*OpenMMCWrapper.h
# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
# (namespaces, classes, functions, etc.) that should be excluded from the
# (namespaces, classes, functions, etc.) that should be excluded from the
...
...
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