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Commit 8086b201 authored by Peter Eastman's avatar Peter Eastman
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Further cleanup to reference platform - mostly deleting lots of unnecessary "default return" values

parent 51475608
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Showing with 92 additions and 467 deletions
platforms/reference/src/SimTKReference/ReferenceStochasticDynamics.cpp
View file @ 8086b201
......@@ -122,11 +122,9 @@ RealOpenMM ReferenceStochasticDynamics::getTau( void ) const {
@param inverseMasses inverse atom masses
@param xPrime xPrime
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceStochasticDynamics::updatePart1( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceStochasticDynamics::updatePart1( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities,
vector<RealVec>& forces, vector<RealOpenMM>& inverseMasses,
vector<RealVec>& xPrime ){
......@@ -151,9 +149,6 @@ int ReferenceStochasticDynamics::updatePart1( int numberOfAtoms, vector<RealVec>
velocities[ii][jj] = vscale*velocities[ii][jj] + fscale*inverseMasses[ii]*forces[ii][jj] + noisescale*sqrtInvMass*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber();
}
}
return ReferenceDynamics::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -166,11 +161,9 @@ int ReferenceStochasticDynamics::updatePart1( int numberOfAtoms, vector<RealVec>
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceStochasticDynamics::updatePart2( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceStochasticDynamics::updatePart2( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities,
vector<RealVec>& forces, vector<RealOpenMM>& inverseMasses,
vector<RealVec>& xPrime ){
......@@ -188,9 +181,6 @@ int ReferenceStochasticDynamics::updatePart2( int numberOfAtoms, vector<RealVec>
xPrime[ii][jj] = atomCoordinates[ii][jj]+getDeltaT()*velocities[ii][jj];
}
}
return ReferenceDynamics::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -204,11 +194,9 @@ int ReferenceStochasticDynamics::updatePart2( int numberOfAtoms, vector<RealVec>
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceStochasticDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceStochasticDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities, vector<RealVec>& forces, vector<RealOpenMM>& masses ){
// ---------------------------------------------------------------------------------------
......@@ -269,7 +257,4 @@ int ReferenceStochasticDynamics::update( int numberOfAtoms, vector<RealVec>& ato
}
incrementTimeStep();
return ReferenceDynamics::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceStochasticDynamics.h
View file @ 8086b201
......@@ -80,11 +80,9 @@ class ReferenceStochasticDynamics : public ReferenceDynamics {
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
std::vector<OpenMM::RealVec>& velocities, std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses );
/**---------------------------------------------------------------------------------------
......@@ -98,11 +96,9 @@ class ReferenceStochasticDynamics : public ReferenceDynamics {
@param inverseMasses inverse atom masses
@param xPrime xPrime
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int updatePart1( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
void updatePart1( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime );
/**---------------------------------------------------------------------------------------
......@@ -115,11 +111,9 @@ class ReferenceStochasticDynamics : public ReferenceDynamics {
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int updatePart2( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
void updatePart2( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime );
};
......
platforms/reference/src/SimTKReference/ReferenceVariableStochasticDynamics.cpp
View file @ 8086b201
......@@ -147,11 +147,9 @@ RealOpenMM ReferenceVariableStochasticDynamics::getTau( void ) const {
@param xPrime xPrime
@param maxStepSize maximum time step
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceVariableStochasticDynamics::updatePart1( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceVariableStochasticDynamics::updatePart1( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities,
vector<RealVec>& forces, vector<RealOpenMM>& masses, vector<RealOpenMM>& inverseMasses,
vector<RealVec>& xPrime, RealOpenMM maxStepSize ){
......@@ -222,8 +220,6 @@ int ReferenceVariableStochasticDynamics::updatePart1( int numberOfAtoms, vector<
}
}
return ReferenceDynamics::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -236,11 +232,9 @@ int ReferenceVariableStochasticDynamics::updatePart1( int numberOfAtoms, vector<
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceVariableStochasticDynamics::updatePart2( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceVariableStochasticDynamics::updatePart2( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities,
vector<RealVec>& forces, vector<RealOpenMM>& inverseMasses,
vector<RealVec>& xPrime ){
......@@ -259,8 +253,6 @@ int ReferenceVariableStochasticDynamics::updatePart2( int numberOfAtoms, vector<
}
}
return ReferenceDynamics::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -274,11 +266,9 @@ int ReferenceVariableStochasticDynamics::updatePart2( int numberOfAtoms, vector<
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceVariableStochasticDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceVariableStochasticDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities,
vector<RealVec>& forces, vector<RealOpenMM>& masses, RealOpenMM maxStepSize ){
......@@ -312,6 +302,4 @@ int ReferenceVariableStochasticDynamics::update( int numberOfAtoms, vector<RealV
incrementTimeStep();
return ReferenceDynamics::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceVariableStochasticDynamics.h
View file @ 8086b201
......@@ -99,11 +99,9 @@ class ReferenceVariableStochasticDynamics : public ReferenceDynamics {
@param masses atom masses
@param maxStepSize maximum time step
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
std::vector<OpenMM::RealVec>& velocities, std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses, RealOpenMM maxStepSize );
/**---------------------------------------------------------------------------------------
......@@ -119,11 +117,9 @@ class ReferenceVariableStochasticDynamics : public ReferenceDynamics {
@param xPrime xPrime
@param maxStepSize maximum time step
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int updatePart1( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
void updatePart1( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses, std::vector<RealOpenMM>& inverseMasses,
std::vector<OpenMM::RealVec>& xPrime, RealOpenMM maxStepSize );
......@@ -137,11 +133,9 @@ class ReferenceVariableStochasticDynamics : public ReferenceDynamics {
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int updatePart2( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
void updatePart2( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses,
std::vector<OpenMM::RealVec>& xPrime );
......
platforms/reference/src/SimTKReference/ReferenceVariableVerletDynamics.cpp
View file @ 8086b201
......@@ -109,11 +109,9 @@ void ReferenceVariableVerletDynamics::setAccuracy( RealOpenMM accuracy ) {
@param masses atom masses
@param maxStepSize maximum time step
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceVariableVerletDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceVariableVerletDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities,
vector<RealVec>& forces, vector<RealOpenMM>& masses, RealOpenMM maxStepSize ){
......@@ -190,9 +188,6 @@ int ReferenceVariableVerletDynamics::update( int numberOfAtoms, vector<RealVec>&
}
incrementTimeStep();
return ReferenceDynamics::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceVariableVerletDynamics.h
View file @ 8086b201
......@@ -87,11 +87,9 @@ class ReferenceVariableVerletDynamics : public ReferenceDynamics {
@param masses atom masses
@param maxStepSize maximum time step
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
std::vector<OpenMM::RealVec>& velocities, std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses, RealOpenMM maxStepSize );
};
......
platforms/reference/src/SimTKReference/ReferenceVerletDynamics.cpp
View file @ 8086b201
......@@ -90,11 +90,9 @@ ReferenceVerletDynamics::~ReferenceVerletDynamics( ){
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceVerletDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceVerletDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities,
vector<RealVec>& forces, vector<RealOpenMM>& masses ){
......@@ -156,7 +154,4 @@ int ReferenceVerletDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoo
}
incrementTimeStep();
return ReferenceDynamics::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceVerletDynamics.h
View file @ 8086b201
......@@ -69,11 +69,9 @@ class ReferenceVerletDynamics : public ReferenceDynamics {
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
std::vector<OpenMM::RealVec>& velocities, std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses );
};
......
platforms/reference/src/SimTKUtilities/SimTKOpenMMLog.cpp
View file @ 8086b201
......@@ -90,11 +90,9 @@ FILE* SimTKOpenMMLog::getLogFile( void ) const {
@param input logFile
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int SimTKOpenMMLog::setLogFile( FILE* logFile ){
void SimTKOpenMMLog::setLogFile( FILE* logFile ){
// ---------------------------------------------------------------------------------------
......@@ -103,7 +101,6 @@ int SimTKOpenMMLog::setLogFile( FILE* logFile ){
// ---------------------------------------------------------------------------------------
_logFile = logFile;
return SimTKOpenMMCommon::DefaultReturn;
}
......@@ -113,11 +110,9 @@ int SimTKOpenMMLog::setLogFile( FILE* logFile ){
@param input logLevel
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int SimTKOpenMMLog::setLogLevel( SimTKOpenMMLog::LogLevels logLevel ){
void SimTKOpenMMLog::setLogLevel( SimTKOpenMMLog::LogLevels logLevel ){
// ---------------------------------------------------------------------------------------
......@@ -126,7 +121,6 @@ int SimTKOpenMMLog::setLogLevel( SimTKOpenMMLog::LogLevels logLevel ){
// ---------------------------------------------------------------------------------------
_logLevel = logLevel;
return SimTKOpenMMCommon::DefaultReturn;
}
......@@ -136,11 +130,9 @@ int SimTKOpenMMLog::setLogLevel( SimTKOpenMMLog::LogLevels logLevel ){
@param message message to log
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int SimTKOpenMMLog::logMessage( const std::stringstream& message ) const {
void SimTKOpenMMLog::logMessage( const std::stringstream& message ) const {
// ---------------------------------------------------------------------------------------
......@@ -157,7 +149,6 @@ int SimTKOpenMMLog::logMessage( const std::stringstream& message ) const {
(void) fflush( _logFile );
}
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -238,11 +229,9 @@ FILE* SimTKOpenMMLog::getSimTKOpenMMLogFile( void ){
@param message message to log
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int SimTKOpenMMLog::printMessage( const std::stringstream& message ){
void SimTKOpenMMLog::printMessage( const std::stringstream& message ){
// ---------------------------------------------------------------------------------------
......@@ -256,7 +245,6 @@ int SimTKOpenMMLog::printMessage( const std::stringstream& message ){
(void) fprintf( stderr, "%s", message.str().c_str() );
(void) fflush( stderr );
}
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -266,11 +254,9 @@ int SimTKOpenMMLog::printMessage( const std::stringstream& message ){
@param message message to log
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int SimTKOpenMMLog::printWarning( const std::stringstream& message ){
void SimTKOpenMMLog::printWarning( const std::stringstream& message ){
// ---------------------------------------------------------------------------------------
......@@ -285,8 +271,6 @@ int SimTKOpenMMLog::printWarning( const std::stringstream& message ){
} else {
(void) fprintf( stderr, "Warning: %s", message.str().c_str() );
}
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -296,11 +280,9 @@ int SimTKOpenMMLog::printWarning( const std::stringstream& message ){
@param message message to log
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int SimTKOpenMMLog::printError( const std::stringstream& message ){
void SimTKOpenMMLog::printError( const std::stringstream& message ){
// ---------------------------------------------------------------------------------------
......@@ -317,6 +299,4 @@ int SimTKOpenMMLog::printError( const std::stringstream& message ){
(void) fflush( stderr );
}
exit(-1);
return SimTKOpenMMCommon::DefaultReturn;
}
platforms/reference/src/SimTKUtilities/SimTKOpenMMLog.h
View file @ 8086b201
......@@ -84,11 +84,9 @@ class OPENMM_EXPORT SimTKOpenMMLog {
@param message message to log
@return 0
--------------------------------------------------------------------------------------- */
int logMessage( const std::stringstream& message ) const;
void logMessage( const std::stringstream& message ) const;
/**---------------------------------------------------------------------------------------
......@@ -105,24 +103,20 @@ class OPENMM_EXPORT SimTKOpenMMLog {
Set LogFile
@param input logFile
@return AmoebaCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setLogFile( FILE* logFile );
void setLogFile( FILE* logFile );
/**---------------------------------------------------------------------------------------
Set LogLevel
@param input logLevel
@return AmoebaCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setLogLevel( SimTKOpenMMLog::LogLevels logLevel );
void setLogLevel( SimTKOpenMMLog::LogLevels logLevel );
/**---------------------------------------------------------------------------------------
......@@ -162,11 +156,9 @@ class OPENMM_EXPORT SimTKOpenMMLog {
@param message message to log
@return 0
--------------------------------------------------------------------------------------- */
static int printMessage( const std::stringstream& message );
static void printMessage( const std::stringstream& message );
/**---------------------------------------------------------------------------------------
......@@ -174,11 +166,9 @@ class OPENMM_EXPORT SimTKOpenMMLog {
@param message message to log
@return 0
--------------------------------------------------------------------------------------- */
static int printWarning( const std::stringstream& message );
static void printWarning( const std::stringstream& message );
/**---------------------------------------------------------------------------------------
......@@ -186,11 +176,9 @@ class OPENMM_EXPORT SimTKOpenMMLog {
@param message message to log
@return 0
--------------------------------------------------------------------------------------- */
static int printError( const std::stringstream& message );
static void printError( const std::stringstream& message );
};
......
platforms/reference/src/SimTKUtilities/SimTKOpenMMUtilities.cpp
View file @ 8086b201
......@@ -39,77 +39,6 @@ bool SimTKOpenMMUtilities::nextGaussianIsValid = false;
RealOpenMM SimTKOpenMMUtilities::nextGaussian = 0;
OpenMM_SFMT::SFMT SimTKOpenMMUtilities::sfmt;
/* ---------------------------------------------------------------------------------------
Find distances**2 from a given atom (Simbios)
@param atomCoordinates atom coordinates
@param atomIndex atom index to find distances from
@param numberOfAtoms number of atoms
@param distances array of distances squared on return; array size must be at least
numberOfAtoms
@param log if set, then print error messages to log file
@return distances
--------------------------------------------------------------------------------------- */
int SimTKOpenMMUtilities::getDistanceSquaredFromSpecifiedAtom( RealOpenMM** atomCoordinates, int atomIndex,
int numberOfAtoms, RealOpenMM* distances,
FILE* log ){
// ---------------------------------------------------------------------------------------
RealOpenMM atomXyz[3];
// static const char* methodName = "\nSimTKOpenMMUtilities::getDistanceSquaredFromSpecifiedAtom";
// ---------------------------------------------------------------------------------------
for( int jj = 0; jj < 3; jj++ ){
atomXyz[jj] = atomCoordinates[atomIndex][jj];
}
return getDistanceSquaredFromSpecifiedPoint( atomCoordinates, atomXyz,
numberOfAtoms, distances, log );
}
/* ---------------------------------------------------------------------------------------
Find distances**2 from a given point (Simbios)
@param atomCoordinates atom coordinates
@param point point to find distances from
@param numberOfAtoms number of atoms
@param distances array of distances squared on return; array size must be at least \n
numberOfAtoms
@param log if set, then print error messages to log file
@return distances
--------------------------------------------------------------------------------------- */
int SimTKOpenMMUtilities::getDistanceSquaredFromSpecifiedPoint( RealOpenMM** atomCoordinates,
RealOpenMM* point,
int numberOfAtoms,
RealOpenMM* distances, FILE* log ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nSimTKOpenMMUtilities::getDistanceSquaredFromSpecifiedPoint";
// ---------------------------------------------------------------------------------------
memset( distances, 0, sizeof( RealOpenMM )*numberOfAtoms );
for( int ii = 0; ii < numberOfAtoms; ii++ ){
for( int jj = 0; jj < 3; jj++ ){
RealOpenMM diff = (point[jj] - atomCoordinates[ii][jj]);
distances[ii] += diff*diff;
}
}
return SimTKOpenMMCommon::DefaultReturn;
}
/* ---------------------------------------------------------------------------------------
Allocate 1D RealOpenMM array (Simbios)
......@@ -214,11 +143,9 @@ RealOpenMM** SimTKOpenMMUtilities::allocateTwoDRealOpenMMArray( int iSize, int j
@param array2D array (if null on entry allocated)
@param idString id string
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int SimTKOpenMMUtilities::freeTwoDRealOpenMMArray( RealOpenMM** array2D, const std::string& idString ){
void SimTKOpenMMUtilities::freeTwoDRealOpenMMArray( RealOpenMM** array2D, const std::string& idString ){
// ---------------------------------------------------------------------------------------
......@@ -234,8 +161,6 @@ int SimTKOpenMMUtilities::freeTwoDRealOpenMMArray( RealOpenMM** array2D, const s
delete[] array2D[0];
delete[] array2D;
}
return SimTKOpenMMCommon::DefaultReturn;
}
/* ---------------------------------------------------------------------------------------
......@@ -247,11 +172,9 @@ int SimTKOpenMMUtilities::freeTwoDRealOpenMMArray( RealOpenMM** array2D, const s
@param array1D array (if null on entry allocated)
@param idString id string
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int SimTKOpenMMUtilities::freeOneDRealOpenMMArray( RealOpenMM* array1D, const std::string& idString ){
void SimTKOpenMMUtilities::freeOneDRealOpenMMArray( RealOpenMM* array1D, const std::string& idString ){
// ---------------------------------------------------------------------------------------
......@@ -262,8 +185,6 @@ int SimTKOpenMMUtilities::freeOneDRealOpenMMArray( RealOpenMM* array1D, const st
if( array1D != NULL ){
delete[] array1D;
}
return SimTKOpenMMCommon::DefaultReturn;
}
/* ---------------------------------------------------------------------------------------
......@@ -277,11 +198,9 @@ int SimTKOpenMMUtilities::freeOneDRealOpenMMArray( RealOpenMM* array1D, const st
@param array2D array (if null on entry allocated)
@param initialValue intitial value
@return array
--------------------------------------------------------------------------------------- */
int SimTKOpenMMUtilities::initialize2DRealOpenMMArray( int iSize, int jSize,
void SimTKOpenMMUtilities::initialize2DRealOpenMMArray( int iSize, int jSize,
RealOpenMM** array2D,
RealOpenMM initialValue ){
......@@ -321,8 +240,6 @@ int SimTKOpenMMUtilities::initialize2DRealOpenMMArray( int iSize, int jSize,
}
}
}
return SimTKOpenMMCommon::DefaultReturn;
}
/* ---------------------------------------------------------------------------------------
......@@ -432,8 +349,6 @@ uint32_t SimTKOpenMMUtilities::getRandomNumberSeed( void ) {
@param seed new seed value
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
void SimTKOpenMMUtilities::setRandomNumberSeed( uint32_t seed ) {
......
platforms/reference/src/SimTKUtilities/SimTKOpenMMUtilities.h
View file @ 8086b201
......@@ -56,44 +56,6 @@ class OPENMM_EXPORT SimTKOpenMMUtilities {
SimTKOpenMMUtilities(){};
~SimTKOpenMMUtilities(){};
/**---------------------------------------------------------------------------------------
Find distances**2 from a given atom (Simbios)
@param atomCoordinates atom coordinates
@param atomIndex atom index to find distances from
@param numberOfAtoms number of atoms
@param distances array of distances squared on @return; array size must be at least
numberOfAtoms
@param log if set, then print error messages to log file
@return distances
--------------------------------------------------------------------------------------- */
static int getDistanceSquaredFromSpecifiedAtom( RealOpenMM** atomCoordinates, int atomIndex,
int numberOfAtoms, RealOpenMM* distances,
FILE* log );
/**---------------------------------------------------------------------------------------
Find distances**2 from a given point (Simbios)
@param atomCoordinates atom coordinates
@param point point to find distances from
@param numberOfAtoms number of atoms
@param distances array of distances squared on @return; array size must be at least
numberOfAtoms
@param log if set, then print error messages to log file
@return distances
--------------------------------------------------------------------------------------- */
static int getDistanceSquaredFromSpecifiedPoint( RealOpenMM** atomCoordinates, RealOpenMM* point,
int numberOfAtoms, RealOpenMM* distances,
FILE* log );
/**---------------------------------------------------------------------------------------
......@@ -146,11 +108,9 @@ class OPENMM_EXPORT SimTKOpenMMUtilities {
@param array2D array (if null on entry allocated)
@param idString id string
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
static int freeOneDRealOpenMMArray( RealOpenMM* array1D,
static void freeOneDRealOpenMMArray( RealOpenMM* array1D,
const std::string& idString = std::string( "1DArray" ) );
/* ---------------------------------------------------------------------------------------
......@@ -162,11 +122,9 @@ class OPENMM_EXPORT SimTKOpenMMUtilities {
@param array2D array (if null on entry allocated)
@param idString id string
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
static int freeTwoDRealOpenMMArray( RealOpenMM** array2D,
static void freeTwoDRealOpenMMArray( RealOpenMM** array2D,
const std::string& idString = std::string( "2DArray" ) );
/**---------------------------------------------------------------------------------------
......@@ -180,11 +138,9 @@ class OPENMM_EXPORT SimTKOpenMMUtilities {
@param array2D array (if null on entry allocated)
@param initialValue intitial value
@return array
--------------------------------------------------------------------------------------- */
static int initialize2DRealOpenMMArray( int iSize, int jSize,
static void initialize2DRealOpenMMArray( int iSize, int jSize,
RealOpenMM** array2D, RealOpenMM initialValue );
/**---------------------------------------------------------------------------------------
......@@ -239,8 +195,6 @@ class OPENMM_EXPORT SimTKOpenMMUtilities {
@param seed new seed value
@return DefaultReturn
--------------------------------------------------------------------------------------- */
static void setRandomNumberSeed( uint32_t seed );
......
platforms/reference/src/gbsa/CpuGBVI.cpp
View file @ 8086b201
......@@ -119,11 +119,9 @@ GBVIParameters* CpuGBVI::getGBVIParameters( void ) const {
@param GBVIParameters reference
@return SimTKOpenMMCommon::DefaultReturn;
--------------------------------------------------------------------------------------- */
int CpuGBVI::setGBVIParameters( GBVIParameters* gbviParameters ){
void CpuGBVI::setGBVIParameters( GBVIParameters* gbviParameters ){
// ---------------------------------------------------------------------------------------
......@@ -132,7 +130,6 @@ int CpuGBVI::setGBVIParameters( GBVIParameters* gbviParameters ){
// ---------------------------------------------------------------------------------------
_gbviParameters = gbviParameters;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -143,13 +140,11 @@ int CpuGBVI::setGBVIParameters( GBVIParameters* gbviParameters ){
@param bornRadii output array of Born radii
@param chain not used here
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
#define GBVIDebug 0
int CpuGBVI::computeBornRadii( vector<RealVec>& atomCoordinates, vector<RealOpenMM>& bornRadii ){
void CpuGBVI::computeBornRadii( vector<RealVec>& atomCoordinates, vector<RealOpenMM>& bornRadii ){
// ---------------------------------------------------------------------------------------
......@@ -242,8 +237,6 @@ if( atomI == 1568 || atomJ == 1568 ){
(void) fclose( brFile );
#endif
return SimTKOpenMMCommon::DefaultReturn;
}
#undef GBVIDebug
......@@ -548,12 +541,10 @@ partialCharges[atomJ]*Sgb( t )/deltaR[ReferenceForce::RIndex];
@param partialCharges partial charges
@param forces forces
@return SimTKOpenMMCommon::DefaultReturn;
--------------------------------------------------------------------------------------- */
int CpuGBVI::computeBornForces( const std::vector<RealOpenMM>& bornRadii, vector<RealVec>& atomCoordinates,
void CpuGBVI::computeBornForces( const std::vector<RealOpenMM>& bornRadii, vector<RealVec>& atomCoordinates,
const RealOpenMM* partialCharges, std::vector<OpenMM::RealVec>& inputForces){
// ---------------------------------------------------------------------------------------
......@@ -869,8 +860,6 @@ if( atomI == 0 ){
delete[] forces;
delete[] block;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -1003,21 +992,17 @@ int CpuGBVI::writeBornEnergyForces( vector<RealVec>& atomCoordinates,
@param partialCharges partial charges
@param forces forces
@return SimTKOpenMMCommon::DefaultReturn;
The array bornRadii is also updated and the obcEnergy
--------------------------------------------------------------------------------------- */
int CpuGBVI::computeBornEnergyForces( RealOpenMM* bornRadii, vector<RealVec>& atomCoordinates,
void CpuGBVI::computeBornEnergyForces( RealOpenMM* bornRadii, vector<RealVec>& atomCoordinates,
const RealOpenMM* partialCharges, vector<RealVec>& forces ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nCpuGBVI::computeBornEnergyForcesPrint";
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/gbsa/CpuGBVI.h
View file @ 8086b201
......@@ -83,11 +83,9 @@ class CpuGBVI : public CpuImplicitSolvent {
@param ImplicitSolventParameters
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setGBVIParameters( GBVIParameters* gbviParameters );
void setGBVIParameters( GBVIParameters* gbviParameters );
/**---------------------------------------------------------------------------------------
......@@ -97,11 +95,9 @@ class CpuGBVI : public CpuImplicitSolvent {
@param bornRadii output array of Born radii
@param gbviChain not used
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int computeBornRadii( std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<RealOpenMM>& bornRadii );
void computeBornRadii( std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<RealOpenMM>& bornRadii );
/**---------------------------------------------------------------------------------------
......@@ -112,16 +108,11 @@ class CpuGBVI : public CpuImplicitSolvent {
@param partialCharges partial charges
@param forces forces
@return force array
--------------------------------------------------------------------------------------- */
int computeBornEnergyForces( RealOpenMM* bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
void computeBornEnergyForces( RealOpenMM* bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMM* partialCharges, std::vector<OpenMM::RealVec>& forces );
int computeBornEnergyForcesPrint( RealOpenMM* bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMM* partialCharges, std::vector<OpenMM::RealVec>& forces );
/**---------------------------------------------------------------------------------------
Get state
......@@ -243,11 +234,9 @@ class CpuGBVI : public CpuImplicitSolvent {
@param partialCharges partial charges
@param forces output forces
@return SimTKOpenMMCommon::DefaultReturn;
--------------------------------------------------------------------------------------- */
int computeBornForces( const std::vector<RealOpenMM>& bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
void computeBornForces( const std::vector<RealOpenMM>& bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMM* partialCharges, std::vector<OpenMM::RealVec>& inputForces );
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/gbsa/CpuImplicitSolvent.cpp
View file @ 8086b201
......@@ -174,11 +174,9 @@ int CpuImplicitSolvent::deleteCpuImplicitSolvent( void ){
Set static member _cpuImplicitSolvent
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::setCpuImplicitSolvent( CpuImplicitSolvent* cpuImplicitSolvent ){
void CpuImplicitSolvent::setCpuImplicitSolvent( CpuImplicitSolvent* cpuImplicitSolvent ){
// ---------------------------------------------------------------------------------------
......@@ -187,8 +185,6 @@ int CpuImplicitSolvent::setCpuImplicitSolvent( CpuImplicitSolvent* cpuImplicitSo
// ---------------------------------------------------------------------------------------
_cpuImplicitSolvent = cpuImplicitSolvent;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -216,11 +212,9 @@ CpuImplicitSolvent* CpuImplicitSolvent::getCpuImplicitSolvent( void ){
@param energy
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::setEnergy( RealOpenMM energy ){
void CpuImplicitSolvent::setEnergy( RealOpenMM energy ){
// ---------------------------------------------------------------------------------------
......@@ -229,7 +223,6 @@ int CpuImplicitSolvent::setEnergy( RealOpenMM energy ){
// ---------------------------------------------------------------------------------------
_implicitSolventEnergy = energy;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -258,11 +251,9 @@ ImplicitSolventParameters* CpuImplicitSolvent::getImplicitSolventParameters( voi
@param ImplicitSolventParameters
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::setImplicitSolventParameters( ImplicitSolventParameters* implicitSolventParameters ){
void CpuImplicitSolvent::setImplicitSolventParameters( ImplicitSolventParameters* implicitSolventParameters ){
// ---------------------------------------------------------------------------------------
......@@ -271,9 +262,6 @@ int CpuImplicitSolvent::setImplicitSolventParameters( ImplicitSolventParameters*
// ---------------------------------------------------------------------------------------
_implicitSolventParameters = implicitSolventParameters;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -302,11 +290,9 @@ int CpuImplicitSolvent::includeAceApproximation( void ) const {
@param includeAceApproximation new includeAceApproximation value
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::setIncludeAceApproximation( int includeAceApproximation ){
void CpuImplicitSolvent::setIncludeAceApproximation( int includeAceApproximation ){
// ---------------------------------------------------------------------------------------
......@@ -315,9 +301,6 @@ int CpuImplicitSolvent::setIncludeAceApproximation( int includeAceApproximation
// ---------------------------------------------------------------------------------------
_includeAceApproximation = includeAceApproximation;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -346,11 +329,9 @@ RealOpenMM CpuImplicitSolvent::getForceConversionFactor( void ) const {
@param ForceConversionFactor (units conversion)
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::setForceConversionFactor( RealOpenMM forceConversionFactor ){
void CpuImplicitSolvent::setForceConversionFactor( RealOpenMM forceConversionFactor ){
// ---------------------------------------------------------------------------------------
......@@ -359,9 +340,6 @@ int CpuImplicitSolvent::setForceConversionFactor( RealOpenMM forceConversionFact
// ---------------------------------------------------------------------------------------
_forceConversionFactor = forceConversionFactor;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -390,11 +368,9 @@ RealOpenMM CpuImplicitSolvent::getEnergyConversionFactor( void ) const {
@param EnergyConversionFactor (units conversion)
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::setEnergyConversionFactor( RealOpenMM energyConversionFactor ){
void CpuImplicitSolvent::setEnergyConversionFactor( RealOpenMM energyConversionFactor ){
// ---------------------------------------------------------------------------------------
......@@ -403,9 +379,6 @@ int CpuImplicitSolvent::setEnergyConversionFactor( RealOpenMM energyConversionFa
// ---------------------------------------------------------------------------------------
_energyConversionFactor = energyConversionFactor;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -547,12 +520,9 @@ vector<RealOpenMM>& CpuImplicitSolvent::getBornRadiiTemp( void ){
@param bornRadii output array of Born radii
@param obcChain output array of Obc chain derivatives
@return SimTKOpenMMCommon::DefaultReturn or SimTKOpenMMCommon::ErrorReturn
if problems encountered
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::computeBornRadii( vector<RealVec>& atomCoordinates, vector<RealOpenMM>& bornRadii ){
void CpuImplicitSolvent::computeBornRadii( vector<RealVec>& atomCoordinates, vector<RealOpenMM>& bornRadii ){
// ---------------------------------------------------------------------------------------
......@@ -564,8 +534,6 @@ int CpuImplicitSolvent::computeBornRadii( vector<RealVec>& atomCoordinates, vect
message << methodName;
message << " Error: calling from base class.";
SimTKOpenMMLog::printError( message );
return SimTKOpenMMCommon::ErrorReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -578,12 +546,9 @@ int CpuImplicitSolvent::computeBornRadii( vector<RealVec>& atomCoordinates, vect
@param updateBornRadii if set, then Born radii are updated for current configuration;
otherwise radii correspond to configuration from previous iteration
@return SimTKOpenMMCommon::DefaultReturn; abort if cpuImplicitSolvent is not set
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::computeImplicitSolventForces( vector<RealVec>& atomCoordinates,
void CpuImplicitSolvent::computeImplicitSolventForces( vector<RealVec>& atomCoordinates,
const RealOpenMM* partialCharges,
vector<RealVec>& forces, int updateBornRadii ){
......@@ -603,7 +568,6 @@ int CpuImplicitSolvent::computeImplicitSolventForces( vector<RealVec>& atomCoord
message << methodName;
message << " implicitSolventParameters has not been initialized!";
SimTKOpenMMLog::printError( message );
return SimTKOpenMMCommon::ErrorReturn;
}
// check to see if Born radii have been previously calculated
......@@ -622,8 +586,6 @@ int CpuImplicitSolvent::computeImplicitSolventForces( vector<RealVec>& atomCoord
// compute forces
computeBornEnergyForces( getBornRadii(), atomCoordinates, partialCharges, forces );
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -636,12 +598,9 @@ int CpuImplicitSolvent::computeImplicitSolventForces( vector<RealVec>& atomCoord
@param partialCharges partial charges
@param forces forces
@return SimTKOpenMMCommon::ErrorReturn since the call should be implemented
in a derived class
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::computeBornEnergyForces( vector<RealOpenMM>& bornRadii,
void CpuImplicitSolvent::computeBornEnergyForces( vector<RealOpenMM>& bornRadii,
vector<RealVec>& atomCoordinates,
const RealOpenMM* partialCharges,
vector<RealVec>& forces ){
......@@ -656,8 +615,6 @@ int CpuImplicitSolvent::computeBornEnergyForces( vector<RealOpenMM>& bornRadii,
message << methodName;
message << " Error: calling from base class.";
SimTKOpenMMLog::printError( message );
return SimTKOpenMMCommon::ErrorReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -670,11 +627,9 @@ int CpuImplicitSolvent::computeBornEnergyForces( vector<RealOpenMM>& bornRadii,
@param energy energy (output): value is incremented from input value
@param forces forces: values are incremented from input values
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int CpuImplicitSolvent::computeAceNonPolarForce( const ImplicitSolventParameters* implicitSolventParameters,
void CpuImplicitSolvent::computeAceNonPolarForce( const ImplicitSolventParameters* implicitSolventParameters,
const vector<RealOpenMM>& bornRadii, RealOpenMM* energy,
vector<RealOpenMM>& forces ) const {
......@@ -719,9 +674,6 @@ int CpuImplicitSolvent::computeAceNonPolarForce( const ImplicitSolventParameters
forces[atomI] += minusSix*saTerm/bornRadii[atomI];
}
}
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/gbsa/CpuImplicitSolvent.h
View file @ 8086b201
......@@ -108,11 +108,9 @@ class OPENMM_EXPORT CpuImplicitSolvent {
@param energy new energy
ireturn SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setEnergy( RealOpenMM energy );
void setEnergy( RealOpenMM energy );
public:
......@@ -151,11 +149,9 @@ class OPENMM_EXPORT CpuImplicitSolvent {
Set static member _cpuImplicitSolvent
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
static int setCpuImplicitSolvent( CpuImplicitSolvent* cpuImplicitSolvent );
static void setCpuImplicitSolvent( CpuImplicitSolvent* cpuImplicitSolvent );
/**---------------------------------------------------------------------------------------
......@@ -203,11 +199,9 @@ class OPENMM_EXPORT CpuImplicitSolvent {
@param ImplicitSolventParameters
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setImplicitSolventParameters( ImplicitSolventParameters* implicitSolventParameters );
void setImplicitSolventParameters( ImplicitSolventParameters* implicitSolventParameters );
/**---------------------------------------------------------------------------------------
......@@ -225,11 +219,9 @@ class OPENMM_EXPORT CpuImplicitSolvent {
@param includeAceApproximation new includeAceApproximation value
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setIncludeAceApproximation( int includeAceApproximation );
void setIncludeAceApproximation( int includeAceApproximation );
/**---------------------------------------------------------------------------------------
......@@ -247,11 +239,9 @@ class OPENMM_EXPORT CpuImplicitSolvent {
@param ForceConversionFactor (units conversion)
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setForceConversionFactor( RealOpenMM forceConversionFactor );
void setForceConversionFactor( RealOpenMM forceConversionFactor );
/**---------------------------------------------------------------------------------------
......@@ -273,7 +263,7 @@ class OPENMM_EXPORT CpuImplicitSolvent {
--------------------------------------------------------------------------------------- */
int setEnergyConversionFactor( RealOpenMM energyConversionFactor );
void setEnergyConversionFactor( RealOpenMM energyConversionFactor );
/**---------------------------------------------------------------------------------------
......@@ -326,11 +316,9 @@ class OPENMM_EXPORT CpuImplicitSolvent {
@param updateBornRadii if set, then Born radii are updated for current configuration;
otherwise radii correspond to configuration from previous iteration
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int computeImplicitSolventForces( std::vector<OpenMM::RealVec>& atomCoordinates,
void computeImplicitSolventForces( std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMM* partialCharges,
std::vector<OpenMM::RealVec>& forces, int updateBornRadii = 0 );
......@@ -346,7 +334,7 @@ class OPENMM_EXPORT CpuImplicitSolvent {
--------------------------------------------------------------------------------------- */
virtual int computeBornRadii( std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<RealOpenMM>& bornRadii );
virtual void computeBornRadii( std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<RealOpenMM>& bornRadii );
/**---------------------------------------------------------------------------------------
......@@ -361,7 +349,7 @@ class OPENMM_EXPORT CpuImplicitSolvent {
--------------------------------------------------------------------------------------- */
virtual int computeBornEnergyForces( std::vector<RealOpenMM>& bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
virtual void computeBornEnergyForces( std::vector<RealOpenMM>& bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMM* partialCharges, std::vector<OpenMM::RealVec>& forces );
/**---------------------------------------------------------------------------------------
......@@ -373,11 +361,9 @@ class OPENMM_EXPORT CpuImplicitSolvent {
@param energy energy (output): value is incremented from input value
@param forces forces: values are incremented from input values
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int computeAceNonPolarForce( const ImplicitSolventParameters* implicitSolventParameters,
void computeAceNonPolarForce( const ImplicitSolventParameters* implicitSolventParameters,
const std::vector<RealOpenMM>& bornRadii, RealOpenMM* energy,
std::vector<RealOpenMM>& forces ) const;
......
platforms/reference/src/gbsa/CpuObc.cpp
View file @ 8086b201
......@@ -115,11 +115,9 @@ ObcParameters* CpuObc::getObcParameters( void ) const {
@param ObcParameters reference
@return SimTKOpenMMCommon::DefaultReturn;
--------------------------------------------------------------------------------------- */
int CpuObc::setObcParameters( ObcParameters* obcParameters ){
void CpuObc::setObcParameters( ObcParameters* obcParameters ){
// ---------------------------------------------------------------------------------------
......@@ -128,7 +126,6 @@ int CpuObc::setObcParameters( ObcParameters* obcParameters ){
// ---------------------------------------------------------------------------------------
_obcParameters = obcParameters;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -203,11 +200,9 @@ vector<RealOpenMM>& CpuObc::getObcChainTemp( void ){
@param atomCoordinates atomic coordinates
@param bornRadii output array of Born radii
@return array of Born radii
--------------------------------------------------------------------------------------- */
int CpuObc::computeBornRadii( vector<RealVec>& atomCoordinates, vector<RealOpenMM>& bornRadii ){
void CpuObc::computeBornRadii( vector<RealVec>& atomCoordinates, vector<RealOpenMM>& bornRadii ){
// ---------------------------------------------------------------------------------------
......@@ -326,9 +321,6 @@ if( logFile ){
if( logFile ){
(void) fclose( logFile );
} */
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -341,13 +333,11 @@ if( logFile ){
@param partialCharges partial charges
@param forces forces
@return SimTKOpenMMCommon::DefaultReturn;
The array bornRadii is also updated and the obcEnergy
--------------------------------------------------------------------------------------- */
int CpuObc::computeBornEnergyForces( vector<RealOpenMM>& bornRadii, vector<RealVec>& atomCoordinates,
void CpuObc::computeBornEnergyForces( vector<RealOpenMM>& bornRadii, vector<RealVec>& atomCoordinates,
const RealOpenMM* partialCharges, vector<RealVec>& inputForces ){
// ---------------------------------------------------------------------------------------
......@@ -628,11 +618,8 @@ int CpuObc::computeBornEnergyForces( vector<RealOpenMM>& bornRadii, vector<RealV
bornRadii = bornRadiiTemp;
obcChain = obcChainTemp;
free( (char*) block );
free( (char*) forces );
return SimTKOpenMMCommon::DefaultReturn;
free( (char*) block );
free( (char*) forces );
}
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/gbsa/CpuObc.h
View file @ 8086b201
......@@ -86,11 +86,9 @@ class CpuObc : public CpuImplicitSolvent {
@param ImplicitSolventParameters
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setObcParameters( ObcParameters* obcParameters );
void setObcParameters( ObcParameters* obcParameters );
/**---------------------------------------------------------------------------------------
......@@ -124,11 +122,9 @@ class CpuObc : public CpuImplicitSolvent {
@param obcChain output array of OBC chain derivative factors; if NULL,
then ignored
@return array of Born radii
--------------------------------------------------------------------------------------- */
int computeBornRadii( std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<RealOpenMM>& bornRadii );
void computeBornRadii( std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<RealOpenMM>& bornRadii );
/**---------------------------------------------------------------------------------------
......@@ -139,11 +135,9 @@ class CpuObc : public CpuImplicitSolvent {
@param partialCharges partial charges
@param forces forces
@return force array
--------------------------------------------------------------------------------------- */
int computeBornEnergyForces( std::vector<RealOpenMM>& bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
void computeBornEnergyForces( std::vector<RealOpenMM>& bornRadii, std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMM* partialCharges, std::vector<OpenMM::RealVec>& forces );
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/gbsa/GBVIParameters.cpp
View file @ 8086b201
......@@ -180,11 +180,9 @@ RealOpenMM* GBVIParameters::getAtomicRadii( void ) const {
@param atomicRadii array of atomic radii
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int GBVIParameters::setAtomicRadii( RealOpenMM* atomicRadii ){
void GBVIParameters::setAtomicRadii( RealOpenMM* atomicRadii ){
// ---------------------------------------------------------------------------------------
......@@ -192,7 +190,7 @@ int GBVIParameters::setAtomicRadii( RealOpenMM* atomicRadii ){
// ---------------------------------------------------------------------------------------
return ImplicitSolventParameters::setAtomicRadii( atomicRadii );
ImplicitSolventParameters::setAtomicRadii( atomicRadii );
}
/**---------------------------------------------------------------------------------------
......@@ -201,11 +199,9 @@ int GBVIParameters::setAtomicRadii( RealOpenMM* atomicRadii ){
@param atomicRadii vector of atomic radii
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int GBVIParameters::setAtomicRadii( const RealOpenMMVector& atomicRadii ){
void GBVIParameters::setAtomicRadii( const RealOpenMMVector& atomicRadii ){
// ---------------------------------------------------------------------------------------
......@@ -213,7 +209,7 @@ int GBVIParameters::setAtomicRadii( const RealOpenMMVector& atomicRadii ){
// ---------------------------------------------------------------------------------------
return ImplicitSolventParameters::setAtomicRadii( atomicRadii );
ImplicitSolventParameters::setAtomicRadii( atomicRadii );
}
/**---------------------------------------------------------------------------------------
......@@ -249,11 +245,9 @@ const RealOpenMM* GBVIParameters::getScaledRadii( void ) const {
@param ownScaledRadii flag indicating whether scale factors
array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int GBVIParameters::setOwnScaledRadii( int ownScaledRadii ){
void GBVIParameters::setOwnScaledRadii( int ownScaledRadii ){
// ---------------------------------------------------------------------------------------
......@@ -262,8 +256,6 @@ int GBVIParameters::setOwnScaledRadii( int ownScaledRadii ){
// ---------------------------------------------------------------------------------------
_ownScaledRadii = ownScaledRadii;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -272,11 +264,9 @@ int GBVIParameters::setOwnScaledRadii( int ownScaledRadii ){
@param scaledRadii scaledRadii
@return SimTKOpenMMCommon::DefaultReturn always
--------------------------------------------------------------------------------------- */
int GBVIParameters::setScaledRadii( RealOpenMM* scaledRadii ){
void GBVIParameters::setScaledRadii( RealOpenMM* scaledRadii ){
// ---------------------------------------------------------------------------------------
......@@ -290,9 +280,6 @@ int GBVIParameters::setScaledRadii( RealOpenMM* scaledRadii ){
}
_scaledRadii = scaledRadii;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -301,11 +288,9 @@ int GBVIParameters::setScaledRadii( RealOpenMM* scaledRadii ){
@param scaledRadii scaledRadii
@return SimTKOpenMMCommon::DefaultReturn always
--------------------------------------------------------------------------------------- */
int GBVIParameters::setScaledRadii( const RealOpenMMVector& scaledRadii ){
void GBVIParameters::setScaledRadii( const RealOpenMMVector& scaledRadii ){
// ---------------------------------------------------------------------------------------
......@@ -321,8 +306,6 @@ int GBVIParameters::setScaledRadii( const RealOpenMMVector& scaledRadii ){
for( int ii = 0; ii < (int) scaledRadii.size(); ii++ ){
_scaledRadii[ii] = scaledRadii[ii];
}
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -358,11 +341,9 @@ RealOpenMM* GBVIParameters::getGammaParameters( void ) const {
@param ownGammaParameters flag indicating whether gamma parameter
array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int GBVIParameters::setOwnGammaParameters( int ownGammaParameters ){
void GBVIParameters::setOwnGammaParameters( int ownGammaParameters ){
// ---------------------------------------------------------------------------------------
......@@ -371,8 +352,6 @@ int GBVIParameters::setOwnGammaParameters( int ownGammaParameters ){
// ---------------------------------------------------------------------------------------
_ownGammaParameters = ownGammaParameters;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -381,11 +360,9 @@ int GBVIParameters::setOwnGammaParameters( int ownGammaParameters ){
@param gammas gamma parameters
@return SimTKOpenMMCommon::DefaultReturn always
--------------------------------------------------------------------------------------- */
int GBVIParameters::setGammaParameters( RealOpenMM* gammas ){
void GBVIParameters::setGammaParameters( RealOpenMM* gammas ){
// ---------------------------------------------------------------------------------------
......@@ -399,9 +376,6 @@ int GBVIParameters::setGammaParameters( RealOpenMM* gammas ){
}
_gammaParameters = gammas;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -410,11 +384,9 @@ int GBVIParameters::setGammaParameters( RealOpenMM* gammas ){
@param gammas gammas
@return SimTKOpenMMCommon::DefaultReturn always
--------------------------------------------------------------------------------------- */
int GBVIParameters::setGammaParameters( const RealOpenMMVector& gammas ){
void GBVIParameters::setGammaParameters( const RealOpenMMVector& gammas ){
// ---------------------------------------------------------------------------------------
......@@ -431,8 +403,6 @@ int GBVIParameters::setGammaParameters( const RealOpenMMVector& gammas ){
for( int ii = 0; ii < (int) gammas.size(); ii++ ){
_gammaParameters[ii] = gammas[ii];
}
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -468,15 +438,12 @@ std::string GBVIParameters::getStateString( const char* title ) const {
@param distance the cutoff distance
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int GBVIParameters::setUseCutoff( RealOpenMM distance ) {
void GBVIParameters::setUseCutoff( RealOpenMM distance ) {
cutoff = true;
cutoffDistance = distance;
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -507,11 +474,9 @@ RealOpenMM GBVIParameters::getCutoffDistance() {
@param boxSize the X, Y, and Z widths of the periodic box
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int GBVIParameters::setPeriodic( RealVec& boxSize ) {
void GBVIParameters::setPeriodic( RealVec& boxSize ) {
assert(cutoff);
assert(boxSize[0] >= 2.0*cutoffDistance);
......@@ -521,7 +486,6 @@ int GBVIParameters::setPeriodic( RealVec& boxSize ) {
periodicBoxSize[0] = boxSize[0];
periodicBoxSize[1] = boxSize[1];
periodicBoxSize[2] = boxSize[2];
return SimTKOpenMMCommon::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/gbsa/GBVIParameters.h
View file @ 8086b201
......@@ -92,8 +92,8 @@ class GBVIParameters : public ImplicitSolventParameters {
--------------------------------------------------------------------------------------- */
int setScaledRadii( RealOpenMM* scaledRadii );
int setScaledRadii( const RealOpenMMVector& scaledRadii );
void setScaledRadii( RealOpenMM* scaledRadii );
void setScaledRadii( const RealOpenMMVector& scaledRadii );
/**---------------------------------------------------------------------------------------
......@@ -101,12 +101,10 @@ class GBVIParameters : public ImplicitSolventParameters {
@param ownScaledRadiusFactors flag indicating whether scaled radii
array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setOwnScaledRadii( int ownScaledRadii );
void setOwnScaledRadii( int ownScaledRadii );
/**---------------------------------------------------------------------------------------
......@@ -124,11 +122,9 @@ class GBVIParameters : public ImplicitSolventParameters {
@param atomicRadii array of atomic radii
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setAtomicRadii( RealOpenMM* atomicRadii );
void setAtomicRadii( RealOpenMM* atomicRadii );
/**---------------------------------------------------------------------------------------
......@@ -136,11 +132,9 @@ class GBVIParameters : public ImplicitSolventParameters {
@param atomicRadii vector of atomic radii
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setAtomicRadii( const RealOpenMMVector& atomicRadii );
void setAtomicRadii( const RealOpenMMVector& atomicRadii );
/**---------------------------------------------------------------------------------------
......@@ -148,12 +142,10 @@ class GBVIParameters : public ImplicitSolventParameters {
@param ownGammaParameters flag indicating whether gamma parameter
array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setOwnGammaParameters( int ownGammaParameters );
void setOwnGammaParameters( int ownGammaParameters );
/**---------------------------------------------------------------------------------------
......@@ -171,11 +163,9 @@ class GBVIParameters : public ImplicitSolventParameters {
@param gammaParameters array of gamma parameters
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setGammaParameters( RealOpenMM* gammaParameters );
void setGammaParameters( RealOpenMM* gammaParameters );
/**---------------------------------------------------------------------------------------
......@@ -183,11 +173,9 @@ class GBVIParameters : public ImplicitSolventParameters {
@param gammaParameters array of gamma parameters
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setGammaParameters( const RealOpenMMVector& gammaParameters );
void setGammaParameters( const RealOpenMMVector& gammaParameters );
/**---------------------------------------------------------------------------------------
......@@ -207,11 +195,9 @@ class GBVIParameters : public ImplicitSolventParameters {
@param distance the cutoff distance
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setUseCutoff( RealOpenMM distance );
void setUseCutoff( RealOpenMM distance );
/**---------------------------------------------------------------------------------------
......@@ -237,11 +223,9 @@ class GBVIParameters : public ImplicitSolventParameters {
@param boxSize the X, Y, and Z widths of the periodic box
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setPeriodic( OpenMM::RealVec& boxSize );
void setPeriodic( OpenMM::RealVec& boxSize );
/**---------------------------------------------------------------------------------------
......
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