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Commit 2b1b486c authored by Peter Eastman's avatar Peter Eastman
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Added the enforcePeriodicBox flag to the C and Fortran wrappers

parent 9f700f0d
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examples/CMakeLists.txt
View file @ 2b1b486c
......@@ -53,7 +53,7 @@ FOREACH(EX_ROOT ${CPP_EXAMPLES})
ENDFOREACH(EX_ROOT ${CPP_EXAMPLES})
# Only build wrapper examples if wrappers have been built
IF(OPENMM_BUILD_API_WRAPPERS)
IF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
INCLUDE_DIRECTORIES(BEFORE ${PROJECT_BINARY_DIR}/wrappers)
FOREACH(EX_ROOT ${C_EXAMPLES})
......@@ -83,7 +83,7 @@ IF(OPENMM_BUILD_API_WRAPPERS)
ADD_DEPENDENCIES(${EX_STATIC} ApiWrappers)
ENDIF (BUILD_TESTING_STATIC)
ENDFOREACH(EX_ROOT ${C_EXAMPLES})
ENDIF(OPENMM_BUILD_API_WRAPPERS)
ENDIF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
FOREACH(EX_ROOT ${C_EXAMPLES})
INSTALL(FILES ${EX_ROOT}.c DESTINATION examples)
......
examples/HelloArgonInC.c
View file @ 2b1b486c
......@@ -68,7 +68,7 @@ void simulateArgon()
/* Simulate. */
for (frameNum=1; ;++frameNum) {
/* Output current state information. */
OpenMM_State* state = OpenMM_Context_getState(context, OpenMM_State_Positions);
OpenMM_State* state = OpenMM_Context_getState(context, OpenMM_State_Positions, 0);
const double timeInPs = OpenMM_State_getTime(state);
writePdbFrame(frameNum, state); /*output coordinates*/
OpenMM_State_destroy(state);
......
examples/HelloArgonInFortran.f90
View file @ 2b1b486c
! -----------------------------------------------------------------------------
! OpenMM(tm) HelloArgon example in Fortran 95 (June 2009)
! -----------------------------------------------------------------------------
! This program demonstrates a simple molecular simulation using the OpenMM
! API for GPU-accelerated molecular dynamics simulation. The primary goal is
! to make sure you can compile, link, and run with OpenMM and view the output.
! The example is available in C++, C, and Fortran 95.
!
! The system modeled here is a small number of argon atoms in a vacuum.
! A multi-frame PDB file is written to stdout which can be read by VMD or
! other visualization tool to produce an animation of the resulting trajectory.
! -----------------------------------------------------------------------------
PROGRAM HelloArgon
use OpenMM; implicit none
type(OpenMM_System) system
type(OpenMM_VerletIntegrator) verlet
type(OpenMM_Context) context
type(OpenMM_Platform) platform
type(OpenMM_NonbondedForce) nonbond
type(OpenMM_Vec3Array) initPosInNm
type(OpenMM_State) state
type(OpenMM_StringArray) pluginList
real*8 timeInPs
integer*4 a, ix, frameNum
character*10 platformName
character*100 dirName
! Load any shared libraries containing GPU implementations.
call OpenMM_Platform_getDefaultPluginsDirectory(dirName)
call OpenMM_Platform_loadPluginsFromDirectory(dirName, pluginList)
call OpenMM_StringArray_destroy(pluginList)
! Create a system with nonbonded forces. System takes ownership
! of Force; don't destroy it yourself. (We're using transfer here
! to recast the specific NonbondedForce to a general Force.)
call OpenMM_System_create(system)
call OpenMM_NonbondedForce_create(nonbond)
ix = OpenMM_System_addForce(system, transfer(nonbond, OpenMM_Force(0)))
! Create three atoms.
call OpenMM_Vec3Array_create(initPosInNm, 3)
do a=1,3
! Space the atoms out evenly by atom index.
call OpenMM_Vec3Array_set(initPosInNm, a, (/ 0.5d0*(a-1), 0d0, 0d0 /))
ix = OpenMM_System_addParticle(system, 39.95d0) !mass of Ar, grams/mole
! charge, L-J sigma (nm), well depth (kJ) (vdWRad(Ar)=.188 nm)
ix = OpenMM_NonbondedForce_addParticle(nonbond, 0d0, 0.3350d0, 0.996d0)
end do
! Create particular integrator, and recast to generic one.
call OpenMM_VerletIntegrator_create(verlet, 4d-3) !step size in ps
! Let OpenMM Context choose best platform.
call OpenMM_Context_create(context, system, &
transfer(verlet, OpenMM_Integrator(0)))
call OpenMM_Context_getPlatform(context, platform)
call OpenMM_Platform_getName(platform, platformName)
print "('REMARK Using OpenMM platform ', A)", platformName
! Set starting positions of the atoms. Leave time and velocity zero.
call OpenMM_Context_setPositions(context, initPosInNm)
! Simulate.
frameNum = 1
do
! Output current state information.
call OpenMM_Context_getState(context, OpenMM_State_Positions, state)
timeInPs = OpenMM_State_getTime(state)
call writePdbFrame(frameNum, state) !output coordinates
call OpenMM_State_destroy(state)
if (timeInPs .ge. 10.) then
exit
end if
! Advance state many steps at a time, for efficient use of OpenMM.
! (use a lot more than 10 normally)
call OpenMM_VerletIntegrator_step(verlet, 10)
frameNum = frameNum + 1
end do
! Free heap space for all the objects created above.
call OpenMM_Vec3Array_destroy(initPosInNm)
call OpenMM_Context_destroy(context)
call OpenMM_VerletIntegrator_destroy(verlet)
call OpenMM_System_destroy(system)
END PROGRAM
! Handy homebrew PDB writer for quick-and-dirty trajectory output.
SUBROUTINE writePDBFrame(frameNum, state)
use OpenMM; implicit none
integer frameNum
type(OpenMM_State) state
type(OpenMM_Vec3Array) allPosInNm
real*8 posInNm(3), posInAng(3)
integer n
! Reference atomic positions in the OpenMM State.
call OpenMM_State_getPositions(state, allPosInNm)
print "('MODEL',5X,I0)", frameNum ! start of frame
do n = 1,OpenMM_Vec3Array_getSize(allPosInNm)
call OpenMM_Vec3Array_get(allPosInNm, n, posInNm)
call OpenMM_Vec3_scale(posInNm, 10d0, posInAng)
print "('ATOM ', I5, ' AR AR 1 ', 3F8.3, ' 1.00 0.00')", &
n, posInAng
end do
print "('ENDMDL')"
END SUBROUTINE
! -----------------------------------------------------------------------------
! OpenMM(tm) HelloArgon example in Fortran 95 (June 2009)
! -----------------------------------------------------------------------------
! This program demonstrates a simple molecular simulation using the OpenMM
! API for GPU-accelerated molecular dynamics simulation. The primary goal is
! to make sure you can compile, link, and run with OpenMM and view the output.
! The example is available in C++, C, and Fortran 95.
!
! The system modeled here is a small number of argon atoms in a vacuum.
! A multi-frame PDB file is written to stdout which can be read by VMD or
! other visualization tool to produce an animation of the resulting trajectory.
! -----------------------------------------------------------------------------
PROGRAM HelloArgon
use OpenMM; implicit none
type(OpenMM_System) system
type(OpenMM_VerletIntegrator) verlet
type(OpenMM_Context) context
type(OpenMM_Platform) platform
type(OpenMM_NonbondedForce) nonbond
type(OpenMM_Vec3Array) initPosInNm
type(OpenMM_State) state
type(OpenMM_StringArray) pluginList
real*8 timeInPs
integer*4 a, ix, frameNum
character*10 platformName
character*100 dirName
! Load any shared libraries containing GPU implementations.
call OpenMM_Platform_getDefaultPluginsDirectory(dirName)
call OpenMM_Platform_loadPluginsFromDirectory(dirName, pluginList)
call OpenMM_StringArray_destroy(pluginList)
! Create a system with nonbonded forces. System takes ownership
! of Force; don't destroy it yourself. (We're using transfer here
! to recast the specific NonbondedForce to a general Force.)
call OpenMM_System_create(system)
call OpenMM_NonbondedForce_create(nonbond)
ix = OpenMM_System_addForce(system, transfer(nonbond, OpenMM_Force(0)))
! Create three atoms.
call OpenMM_Vec3Array_create(initPosInNm, 3)
do a=1,3
! Space the atoms out evenly by atom index.
call OpenMM_Vec3Array_set(initPosInNm, a, (/ 0.5d0*(a-1), 0d0, 0d0 /))
ix = OpenMM_System_addParticle(system, 39.95d0) !mass of Ar, grams/mole
! charge, L-J sigma (nm), well depth (kJ) (vdWRad(Ar)=.188 nm)
ix = OpenMM_NonbondedForce_addParticle(nonbond, 0d0, 0.3350d0, 0.996d0)
end do
! Create particular integrator, and recast to generic one.
call OpenMM_VerletIntegrator_create(verlet, 4d-3) !step size in ps
! Let OpenMM Context choose best platform.
call OpenMM_Context_create(context, system, &
transfer(verlet, OpenMM_Integrator(0)))
call OpenMM_Context_getPlatform(context, platform)
call OpenMM_Platform_getName(platform, platformName)
print "('REMARK Using OpenMM platform ', A)", platformName
! Set starting positions of the atoms. Leave time and velocity zero.
call OpenMM_Context_setPositions(context, initPosInNm)
! Simulate.
frameNum = 1
do
! Output current state information.
call OpenMM_Context_getState(context, OpenMM_State_Positions, state, 0)
timeInPs = OpenMM_State_getTime(state)
call writePdbFrame(frameNum, state) !output coordinates
call OpenMM_State_destroy(state)
if (timeInPs .ge. 10.) then
exit
end if
! Advance state many steps at a time, for efficient use of OpenMM.
! (use a lot more than 10 normally)
call OpenMM_VerletIntegrator_step(verlet, 10)
frameNum = frameNum + 1
end do
! Free heap space for all the objects created above.
call OpenMM_Vec3Array_destroy(initPosInNm)
call OpenMM_Context_destroy(context)
call OpenMM_VerletIntegrator_destroy(verlet)
call OpenMM_System_destroy(system)
END PROGRAM
! Handy homebrew PDB writer for quick-and-dirty trajectory output.
SUBROUTINE writePDBFrame(frameNum, state)
use OpenMM; implicit none
integer frameNum
type(OpenMM_State) state
type(OpenMM_Vec3Array) allPosInNm
real*8 posInNm(3), posInAng(3)
integer n
! Reference atomic positions in the OpenMM State.
call OpenMM_State_getPositions(state, allPosInNm)
print "('MODEL',5X,I0)", frameNum ! start of frame
do n = 1,OpenMM_Vec3Array_getSize(allPosInNm)
call OpenMM_Vec3Array_get(allPosInNm, n, posInNm)
call OpenMM_Vec3_scale(posInNm, 10d0, posInAng)
print "('ATOM ', I5, ' AR AR 1 ', 3F8.3, ' 1.00 0.00')", &
n, posInAng
end do
print "('ENDMDL')"
END SUBROUTINE
examples/HelloSodiumChlorideInC.c
View file @ 2b1b486c
......@@ -289,7 +289,7 @@ myGetOpenMMState(MyOpenMMData* omm, int wantEnergy,
/* Forces are also available (and cheap). */
/* State object is created here and must be explicitly destroyed below. */
state = OpenMM_Context_getState(omm->context, infoMask);
state = OpenMM_Context_getState(omm->context, infoMask, 0);
*timeInPs = OpenMM_State_getTime(state); /* OpenMM time is in ps already. */
/* Positions are maintained as a Vec3Array inside the State. This will give
......
examples/HelloSodiumChlorideInFortran.f90
View file @ 2b1b486c
This diff is collapsed.
examples/HelloWaterBox.cpp
View file @ 2b1b486c
......@@ -356,7 +356,7 @@ myGetOpenMMState(MyOpenMMData* omm, double& timeInPs,
std::vector<double>& atomPositionsInAng)
{
// We don't calculate energy in this example because it would take most of the time
const OpenMM::State state = omm->context->getState(OpenMM::State::Positions);
const OpenMM::State state = omm->context->getState(OpenMM::State::Positions, true);
timeInPs = state.getTime(); // OpenMM time is in ps already
// Copy OpenMM positions into output array and change units from nm to Angstroms.
......
plugins/amoeba/wrappers/FortranWrapper_Source.xslt
View file @ 2b1b486c
......@@ -68,202 +68,6 @@ static string makeString(const char* fsrc, int length) {
extern "C" {
/* OpenMM_Vec3 */
OPENMM_EXPORT void openmm_vec3_scale_(const OpenMM_Vec3&amp; vec, double const&amp; scale, OpenMM_Vec3&amp; result) {
result = OpenMM_Vec3_scale(vec, scale);
}
OPENMM_EXPORT void OPENMM_VEC3_SCALE(const OpenMM_Vec3&amp; vec, double const&amp; scale, OpenMM_Vec3&amp; result) {
result = OpenMM_Vec3_scale(vec, scale);
}
/* OpenMM_Vec3Array */
OPENMM_EXPORT void openmm_vec3array_create_(OpenMM_Vec3Array*&amp; result, const int&amp; size) {
result = OpenMM_Vec3Array_create(size);
}
OPENMM_EXPORT void OPENMM_VEC3ARRAY_CREATE(OpenMM_Vec3Array*&amp; result, const int&amp; size) {
result = OpenMM_Vec3Array_create(size);
}
OPENMM_EXPORT void openmm_vec3array_destroy_(OpenMM_Vec3Array*&amp; array) {
OpenMM_Vec3Array_destroy(array);
array = 0;
}
OPENMM_EXPORT void OPENMM_VEC3ARRAY_DESTROY(OpenMM_Vec3Array*&amp; array) {
OpenMM_Vec3Array_destroy(array);
array = 0;
}
OPENMM_EXPORT int openmm_vec3array_getsize_(const OpenMM_Vec3Array* const&amp; array) {
return OpenMM_Vec3Array_getSize(array);
}
OPENMM_EXPORT int OPENMM_VEC3ARRAY_GETSIZE(const OpenMM_Vec3Array* const&amp; array) {
return OpenMM_Vec3Array_getSize(array);
}
OPENMM_EXPORT void openmm_vec3array_resize_(OpenMM_Vec3Array* const&amp; array, const int&amp; size) {
OpenMM_Vec3Array_resize(array, size);
}
OPENMM_EXPORT void OPENMM_VEC3ARRAY_RESIZE(OpenMM_Vec3Array* const&amp; array, const int&amp; size) {
OpenMM_Vec3Array_resize(array, size);
}
OPENMM_EXPORT void openmm_vec3array_append_(OpenMM_Vec3Array* const&amp; array, const OpenMM_Vec3&amp; vec) {
OpenMM_Vec3Array_append(array, vec);
}
OPENMM_EXPORT void OPENMM_VEC3ARRAY_APPEND(OpenMM_Vec3Array* const&amp; array, const OpenMM_Vec3&amp; vec) {
OpenMM_Vec3Array_append(array, vec);
}
OPENMM_EXPORT void openmm_vec3array_set_(OpenMM_Vec3Array* const&amp; array, const int&amp; index, const OpenMM_Vec3&amp; vec) {
OpenMM_Vec3Array_set(array, index-1, vec);
}
OPENMM_EXPORT void OPENMM_VEC3ARRAY_SET(OpenMM_Vec3Array* const&amp; array, const int&amp; index, const OpenMM_Vec3&amp; vec) {
OpenMM_Vec3Array_set(array, index-1, vec);
}
OPENMM_EXPORT void openmm_vec3array_get_(const OpenMM_Vec3Array* const&amp; array, const int&amp; index, OpenMM_Vec3&amp; result) {
result = *OpenMM_Vec3Array_get(array, index-1);
}
OPENMM_EXPORT void OPENMM_VEC3ARRAY_GET(const OpenMM_Vec3Array* const&amp; array, const int&amp; index, OpenMM_Vec3&amp; result) {
result = *OpenMM_Vec3Array_get(array, index-1);
}
/* OpenMM_StringArray */
OPENMM_EXPORT void openmm_stringarray_create_(OpenMM_StringArray*&amp; result, const int&amp; size) {
result = OpenMM_StringArray_create(size);
}
OPENMM_EXPORT void OPENMM_STRINGARRAY_CREATE(OpenMM_StringArray*&amp; result, const int&amp; size) {
result = OpenMM_StringArray_create(size);
}
OPENMM_EXPORT void openmm_stringarray_destroy_(OpenMM_StringArray*&amp; array) {
OpenMM_StringArray_destroy(array);
array = 0;
}
OPENMM_EXPORT void OPENMM_STRINGARRAY_DESTROY(OpenMM_StringArray*&amp; array) {
OpenMM_StringArray_destroy(array);
array = 0;
}
OPENMM_EXPORT int openmm_stringarray_getsize_(const OpenMM_StringArray* const&amp; array) {
return OpenMM_StringArray_getSize(array);
}
OPENMM_EXPORT int OPENMM_STRINGARRAY_GETSIZE(const OpenMM_StringArray* const&amp; array) {
return OpenMM_StringArray_getSize(array);
}
OPENMM_EXPORT void openmm_stringarray_resize_(OpenMM_StringArray* const&amp; array, const int&amp; size) {
OpenMM_StringArray_resize(array, size);
}
OPENMM_EXPORT void OPENMM_STRINGARRAY_RESIZE(OpenMM_StringArray* const&amp; array, const int&amp; size) {
OpenMM_StringArray_resize(array, size);
}
OPENMM_EXPORT void openmm_stringarray_append_(OpenMM_StringArray* const&amp; array, const char* str, int length) {
OpenMM_StringArray_append(array, makeString(str, length).c_str());
}
OPENMM_EXPORT void OPENMM_STRINGARRAY_APPEND(OpenMM_StringArray* const&amp; array, const char* str, int length) {
OpenMM_StringArray_append(array, makeString(str, length).c_str());
}
OPENMM_EXPORT void openmm_stringarray_set_(OpenMM_StringArray* const&amp; array, const int&amp; index, const char* str, int length) {
OpenMM_StringArray_set(array, index-1, makeString(str, length).c_str());
}
OPENMM_EXPORT void OPENMM_STRINGARRAY_SET(OpenMM_StringArray* const&amp; array, const int&amp; index, const char* str, int length) {
OpenMM_StringArray_set(array, index-1, makeString(str, length).c_str());
}
OPENMM_EXPORT void openmm_stringarray_get_(const OpenMM_StringArray* const&amp; array, const int&amp; index, char* result, int length) {
const char* str = OpenMM_StringArray_get(array, index-1);
copyAndPadString(result, str, length);
}
OPENMM_EXPORT void OPENMM_STRINGARRAY_GET(const OpenMM_StringArray* const&amp; array, const int&amp; index, char* result, int length) {
const char* str = OpenMM_StringArray_get(array, index-1);
copyAndPadString(result, str, length);
}
/* OpenMM_BondArray */
OPENMM_EXPORT void openmm_bondarray_create_(OpenMM_BondArray*&amp; result, const int&amp; size) {
result = OpenMM_BondArray_create(size);
}
OPENMM_EXPORT void OPENMM_BONDARRAY_CREATE(OpenMM_BondArray*&amp; result, const int&amp; size) {
result = OpenMM_BondArray_create(size);
}
OPENMM_EXPORT void openmm_bondarray_destroy_(OpenMM_BondArray*&amp; array) {
OpenMM_BondArray_destroy(array);
array = 0;
}
OPENMM_EXPORT void OPENMM_BONDARRAY_DESTROY(OpenMM_BondArray*&amp; array) {
OpenMM_BondArray_destroy(array);
array = 0;
}
OPENMM_EXPORT int openmm_bondarray_getsize_(const OpenMM_BondArray* const&amp; array) {
return OpenMM_BondArray_getSize(array);
}
OPENMM_EXPORT int OPENMM_BONDARRAY_GETSIZE(const OpenMM_BondArray* const&amp; array) {
return OpenMM_BondArray_getSize(array);
}
OPENMM_EXPORT void openmm_bondarray_resize_(OpenMM_BondArray* const&amp; array, const int&amp; size) {
OpenMM_BondArray_resize(array, size);
}
OPENMM_EXPORT void OPENMM_BONDARRAY_RESIZE(OpenMM_BondArray* const&amp; array, const int&amp; size) {
OpenMM_BondArray_resize(array, size);
}
OPENMM_EXPORT void openmm_bondarray_append_(OpenMM_BondArray* const&amp; array, const int&amp; particle1, const int&amp; particle2) {
OpenMM_BondArray_append(array, particle1, particle2);
}
OPENMM_EXPORT void OPENMM_BONDARRAY_APPEND(OpenMM_BondArray* const&amp; array, const int&amp; particle1, const int&amp; particle2) {
OpenMM_BondArray_append(array, particle1, particle2);
}
OPENMM_EXPORT void openmm_bondarray_set_(OpenMM_BondArray* const&amp; array, const int&amp; index, const int&amp; particle1, const int&amp; particle2) {
OpenMM_BondArray_set(array, index-1, particle1, particle2);
}
OPENMM_EXPORT void OPENMM_BONDARRAY_SET(OpenMM_BondArray* const&amp; array, const int&amp; index, const int&amp; particle1, const int&amp; particle2) {
OpenMM_BondArray_set(array, index-1, particle1, particle2);
}
OPENMM_EXPORT void openmm_bondarray_get_(const OpenMM_BondArray* const&amp; array, const int&amp; index, int* particle1, int* particle2) {
OpenMM_BondArray_get(array, index-1, particle1, particle2);
}
OPENMM_EXPORT void OPENMM_BONDARRAY_GET(const OpenMM_BondArray* const&amp; array, const int&amp; index, int* particle1, int* particle2) {
OpenMM_BondArray_get(array, index-1, particle1, particle2);
}
/* OpenMM_ParameterArray */
OPENMM_EXPORT int openmm_parameterarray_getsize_(const OpenMM_ParameterArray* const&amp; array) {
return OpenMM_ParameterArray_getSize(array);
}
OPENMM_EXPORT int OPENMM_PARAMETERARRAY_GETSIZE(const OpenMM_ParameterArray* const&amp; array) {
return OpenMM_ParameterArray_getSize(array);
}
OPENMM_EXPORT double openmm_parameterarray_get_(const OpenMM_ParameterArray* const&amp; array, const char* name, int length) {
return OpenMM_ParameterArray_get(array, makeString(name, length).c_str());
}
OPENMM_EXPORT double OPENMM_PARAMETERARRAY_GET(const OpenMM_ParameterArray* const&amp; array, const char* name, int length) {
return OpenMM_ParameterArray_get(array, makeString(name, length).c_str());
}
/* OpenMM_PropertyArray */
OPENMM_EXPORT int openmm_propertyarray_getsize_(const OpenMM_PropertyArray* const&amp; array) {
return OpenMM_PropertyArray_getSize(array);
}
OPENMM_EXPORT int OPENMM_PROPERTYARRAY_GETSIZE(const OpenMM_PropertyArray* const&amp; array) {
return OpenMM_PropertyArray_getSize(array);
}
OPENMM_EXPORT const char* openmm_propertyarray_get_(const OpenMM_PropertyArray* const&amp; array, const char* name, int length) {
return OpenMM_PropertyArray_get(array, makeString(name, length).c_str());
}
OPENMM_EXPORT const char* OPENMM_PROPERTYARRAY_GET(const OpenMM_PropertyArray* const&amp; array, const char* name, int length) {
return OpenMM_PropertyArray_get(array, makeString(name, length).c_str());
}
<xsl:call-template name="primitive_array">
<xsl:with-param name="element_type" select="'int'"/>
<xsl:with-param name="name" select="'OpenMM_IntArray'"/>
</xsl:call-template>
/* These methods need to be handled specially, since their C++ APIs cannot be directly translated to C.
Unlike the C++ versions, the return value is allocated on the heap, and you must delete it yourself. */
OPENMM_EXPORT void openmm_context_getstate_(const OpenMM_Context*&amp; target, int const&amp; types, OpenMM_State*&amp; result) {
result = OpenMM_Context_getState(target, types);
};
OPENMM_EXPORT void OPENMM_CONTEXT_GETSTATE(const OpenMM_Context*&amp; target, int const&amp; types, OpenMM_State*&amp; result) {
result = OpenMM_Context_getState(target, types);
};
OPENMM_EXPORT void openmm_platform_loadpluginsfromdirectory_(const char* directory, OpenMM_StringArray*&amp; result, int length) {
result = OpenMM_Platform_loadPluginsFromDirectory(makeString(directory, length).c_str());
};
OPENMM_EXPORT void OPENMM_PLATFORM_LOADPLUGINSFROMDIRECTORY(const char* directory, OpenMM_StringArray*&amp; result, int length) {
result = OpenMM_Platform_loadPluginsFromDirectory(makeString(directory, length).c_str());
};
<!-- Class members -->
<xsl:for-each select="Class[@context=$openmm_namespace_id and empty(index-of($skip_classes, @name))]">
<xsl:call-template name="class"/>
......
wrappers/CWrapper_Header.xslt
View file @ 2b1b486c
......@@ -100,7 +100,7 @@ extern OPENMM_EXPORT const char* OpenMM_PropertyArray_get(const OpenMM_PropertyA
/* These methods need to be handled specially, since their C++ APIs cannot be directly translated to C.
Unlike the C++ versions, the return value is allocated on the heap, and you must delete it yourself. */
extern OPENMM_EXPORT OpenMM_State* OpenMM_Context_getState(const OpenMM_Context* target, int types);
extern OPENMM_EXPORT OpenMM_State* OpenMM_Context_getState(const OpenMM_Context* target, int types, int enforcePeriodicBox);
extern OPENMM_EXPORT OpenMM_StringArray* OpenMM_Platform_loadPluginsFromDirectory(const char* directory);
<!-- Class members -->
......
wrappers/CWrapper_Source.xslt
View file @ 2b1b486c
......@@ -150,8 +150,8 @@ OPENMM_EXPORT const char* OpenMM_PropertyArray_get(const OpenMM_PropertyArray* a
/* These methods need to be handled specially, since their C++ APIs cannot be directly translated to C.
Unlike the C++ versions, the return value is allocated on the heap, and you must delete it yourself. */
OPENMM_EXPORT OpenMM_State* OpenMM_Context_getState(const OpenMM_Context* target, int types) {
State result = reinterpret_cast&lt;const Context*&gt;(target)->getState(types);
OPENMM_EXPORT OpenMM_State* OpenMM_Context_getState(const OpenMM_Context* target, int types, int enforcePeriodicBox) {
State result = reinterpret_cast&lt;const Context*&gt;(target)->getState(types, enforcePeriodicBox);
return reinterpret_cast&lt;OpenMM_State*&gt;(new State(result));
};
OPENMM_EXPORT OpenMM_StringArray* OpenMM_Platform_loadPluginsFromDirectory(const char* directory) {
......
wrappers/FortranWrapper_Source.xslt
View file @ 2b1b486c
......@@ -245,11 +245,11 @@ OPENMM_EXPORT const char* OPENMM_PROPERTYARRAY_GET(const OpenMM_PropertyArray* c
/* These methods need to be handled specially, since their C++ APIs cannot be directly translated to C.
Unlike the C++ versions, the return value is allocated on the heap, and you must delete it yourself. */
OPENMM_EXPORT void openmm_context_getstate_(const OpenMM_Context*&amp; target, int const&amp; types, OpenMM_State*&amp; result) {
result = OpenMM_Context_getState(target, types);
OPENMM_EXPORT void openmm_context_getstate_(const OpenMM_Context*&amp; target, int const&amp; types, int const&amp; enforcePeriodicBox, OpenMM_State*&amp; result) {
result = OpenMM_Context_getState(target, types, enforcePeriodicBox);
};
OPENMM_EXPORT void OPENMM_CONTEXT_GETSTATE(const OpenMM_Context*&amp; target, int const&amp; types, OpenMM_State*&amp; result) {
result = OpenMM_Context_getState(target, types);
OPENMM_EXPORT void OPENMM_CONTEXT_GETSTATE(const OpenMM_Context*&amp; target, int const&amp; types, int const&amp; enforcePeriodicBox, OpenMM_State*&amp; result) {
result = OpenMM_Context_getState(target, types, enforcePeriodicBox);
};
OPENMM_EXPORT void openmm_platform_loadpluginsfromdirectory_(const char* directory, OpenMM_StringArray*&amp; result, int length) {
result = OpenMM_Platform_loadPluginsFromDirectory(makeString(directory, length).c_str());
......
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