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Commit 959869fe authored by Mark Friedrichs's avatar Mark Friedrichs
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Removed routines to copy forces: Peter pointed out a shallow copy using copy... 

Removed routines to copy forces: Peter pointed out a shallow copy using copy constructors is sufficient
parent 2cdb14ef
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Showing with 22 additions and 590 deletions
libraries/validate/include/ValidateOpenMM.h
View file @ 959869fe
...@@ -38,7 +38,8 @@ ...@@ -38,7 +38,8 @@
#ifdef INCLUDE_FREE_ENERGY_PLUGIN #ifdef INCLUDE_FREE_ENERGY_PLUGIN
#include "../../../plugins/freeEnergy/openmmapi/include/OpenMMFreeEnergy.h" #include "../../../plugins/freeEnergy/openmmapi/include/OpenMMFreeEnergy.h"
#include "../../../plugins/freeEnergy/openmmapi/include/openmm/freeEnergyKernels.h" #include "../../../plugins/freeEnergy/openmmapi/include/openmm/freeEnergyKernels.h"
#include "../../../plugins/freeEnergy/platforms/reference/include/ReferenceFreeEnergyPlatform.h" //#include "../../../plugins/freeEnergy/platforms/reference/include/ReferenceFreeEnergyPlatform.h"
#include "../../../plugins/freeEnergy/platforms/reference/include/ReferenceFreeEnergyKernelFactory.h"
#endif #endif
#include <sstream> #include <sstream>
...@@ -172,172 +173,6 @@ public: ...@@ -172,172 +173,6 @@ public:
*/ */
void setLog( FILE* log ); void setLog( FILE* log );
/**---------------------------------------------------------------------------------------
Copy harmonic bond force
@param forceToCopy force to copy
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
Force* copyHarmonicBondForce( const HarmonicBondForce& forceToCopy, FILE* log = NULL ) const;
/**---------------------------------------------------------------------------------------
Copy harmonic angle
@param forceToCopy force to copy
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
Force* copyHarmonicAngleForce( const HarmonicAngleForce& forceToCopy, FILE* log = NULL ) const;
/**---------------------------------------------------------------------------------------
Copy PeriodicTorsionForce
@param forceToCopy force to copy
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
Force* copyPeriodicTorsionForce( const PeriodicTorsionForce& forceToCopy, FILE* log = NULL ) const;
/**---------------------------------------------------------------------------------------
Copy RBTorsionForce
@param forceToCopy force to copy
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
Force* copyRBTorsionForce( const RBTorsionForce& forceToCopy, FILE* log = NULL ) const;
/**---------------------------------------------------------------------------------------
Copy NonbondedException force
@param forceToCopy force to copy
@param nonbondedForce force to copy execeptions to
@param log log file pointer -- may be NULL
--------------------------------------------------------------------------------------- */
void copyNonbondedExceptions( const NonbondedForce& forceToCopy,
NonbondedForce* nonbondedForce, FILE* log = NULL ) const;
/**---------------------------------------------------------------------------------------
Copy NonbondedSoftcoreExceptions force (free energy plugin force)
@param forceToCopy force to copy
@param nonbondedForce force to copy execeptions to
@param log log file pointer -- may be NULL
--------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
void copyNonbondedSoftcoreExceptions( const NonbondedSoftcoreForce& forceToCopy,
NonbondedSoftcoreForce* nonbondedForce, FILE* log = NULL ) const;
#endif
/**---------------------------------------------------------------------------------------
Copy NonbondedForce
@param forceToCopy force to copy
@param nonbondedForce force to copy execeptions to
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
Force* copyNonbondedForce( const NonbondedForce& forceToCopy, FILE* log = NULL ) const;
/**---------------------------------------------------------------------------------------
Copy NonbondedSoftcoreForce (free energy plugin force)
@param forceToCopy force to copy
@param nonbondedForce force to copy execeptions to
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
Force* copyNonbondedSoftcoreForce( const NonbondedSoftcoreForce& forceToCopy, FILE* log = NULL ) const;
#endif
/**---------------------------------------------------------------------------------------
Copy GBSAOBCForce
@param forceToCopy force to copy
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
Force* copyGBSAOBCForce( const GBSAOBCForce& forceToCopy, FILE* log = NULL ) const;
/**---------------------------------------------------------------------------------------
Copy GBSAOBCSoftcoreForce (free energy plugin force)
@param forceToCopy force to copy
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
Force* copyGBSAOBCSoftcoreForce( const GBSAOBCSoftcoreForce& forceToCopy, FILE* log = NULL ) const;
#endif
/**---------------------------------------------------------------------------------------
Copy GBVIForce
@param forceToCopy force to copy
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
Force* copyGBVIForce( const GBVIForce& forceToCopy, FILE* log = NULL ) const;
/**---------------------------------------------------------------------------------------
Copy GBVISoftcoreForce (free energy plugin force)
@param forceToCopy force to copy
@param log log file pointer -- may be NULL
@return copy of force
--------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
Force* copyGBVISoftcoreForce( const GBVISoftcoreForce& forceToCopy, FILE* log = NULL ) const;
#endif
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
Copy constraints Copy constraints
......
libraries/validate/src/ValidateOpenMM.cpp
View file @ 959869fe
This diff is collapsed.
libraries/validate/src/ValidateOpenMMForces.cpp
View file @ 959869fe
...@@ -445,9 +445,6 @@ void ValidateOpenMMForces::_initialize( void ){ ...@@ -445,9 +445,6 @@ void ValidateOpenMMForces::_initialize( void ){
_forcesToBeExcluded[CM_MOTION_REMOVER] = 1; _forcesToBeExcluded[CM_MOTION_REMOVER] = 1;
_forcesToBeExcluded[ANDERSEN_THERMOSTAT] = 1; _forcesToBeExcluded[ANDERSEN_THERMOSTAT] = 1;
_forcesToBeExcluded[CUSTOM_BOND_FORCE] = 1;
_forcesToBeExcluded[CUSTOM_EXTERNAL_FORCE] = 1;
_forcesToBeExcluded[CUSTOM_NONBONDED_FORCE] = 1;
} }
ValidateOpenMMForces::~ValidateOpenMMForces( ){ ValidateOpenMMForces::~ValidateOpenMMForces( ){
...@@ -475,10 +472,12 @@ int ValidateOpenMMForces::compareWithReferencePlatform( Context& context, std::s ...@@ -475,10 +472,12 @@ int ValidateOpenMMForces::compareWithReferencePlatform( Context& context, std::s
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
ReferenceFreeEnergyPlatform referencePlatform;
#else
ReferencePlatform referencePlatform; ReferencePlatform referencePlatform;
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
ReferenceFreeEnergyKernelFactory* factory = new ReferenceFreeEnergyKernelFactory();
referencePlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
referencePlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
referencePlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
#endif #endif
compareOpenMMForces( context, referencePlatform, _forceValidationResults ); compareOpenMMForces( context, referencePlatform, _forceValidationResults );
......
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