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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 55 additions and 207 deletions
platforms/reference/src/SimTKReference/ReferenceAngleBondIxn.cpp
View file @ 8086b201
......@@ -76,11 +76,9 @@ ReferenceAngleBondIxn::~ReferenceAngleBondIxn( ){
@param dEdR output dEdR
@param energyTerm output energyTerm
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceAngleBondIxn::getPrefactorsGivenAngleCosine( RealOpenMM cosine, RealOpenMM* angleParameters,
void ReferenceAngleBondIxn::getPrefactorsGivenAngleCosine( RealOpenMM cosine, RealOpenMM* angleParameters,
RealOpenMM* dEdR, RealOpenMM* energyTerm ) const {
// ---------------------------------------------------------------------------------------
......@@ -107,8 +105,6 @@ int ReferenceAngleBondIxn::getPrefactorsGivenAngleCosine( RealOpenMM cosine, Rea
*dEdR = angleParameters[1]*deltaIdeal;
*energyTerm = half*angleParameters[1]*deltaIdeal2;
return ReferenceForce::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/SimTKReference/ReferenceAngleBondIxn.h
View file @ 8086b201
......@@ -61,11 +61,9 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn {
@param dEdR output dEdR
@param energyTerm output energyTerm
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int getPrefactorsGivenAngleCosine( RealOpenMM cosine, RealOpenMM* angleParameters,
void getPrefactorsGivenAngleCosine( RealOpenMM cosine, RealOpenMM* angleParameters,
RealOpenMM* dEdR, RealOpenMM* energyTerm ) const;
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/SimTKReference/ReferenceBrownianDynamics.cpp
View file @ 8086b201
......@@ -120,11 +120,9 @@ RealOpenMM ReferenceBrownianDynamics::getFriction( void ) const {
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceBrownianDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceBrownianDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities,
vector<RealVec>& forces, vector<RealOpenMM>& masses ){
......@@ -188,6 +186,4 @@ int ReferenceBrownianDynamics::update( int numberOfAtoms, vector<RealVec>& atomC
incrementTimeStep();
return ReferenceDynamics::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceBrownianDynamics.h
View file @ 8086b201
......@@ -80,11 +80,9 @@ class ReferenceBrownianDynamics : 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/SimTKReference/ReferenceCCMAAlgorithm.cpp
View file @ 8086b201
......@@ -279,11 +279,9 @@ int ReferenceCCMAAlgorithm::getMaximumNumberOfIterations( void ) const {
@param maximumNumberOfIterations new maximum number of iterations
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceCCMAAlgorithm::setMaximumNumberOfIterations( int maximumNumberOfIterations ){
void ReferenceCCMAAlgorithm::setMaximumNumberOfIterations( int maximumNumberOfIterations ){
// ---------------------------------------------------------------------------------------
......@@ -292,8 +290,6 @@ int ReferenceCCMAAlgorithm::setMaximumNumberOfIterations( int maximumNumberOfIte
// ---------------------------------------------------------------------------------------
_maximumNumberOfIterations = maximumNumberOfIterations;
return ReferenceDynamics::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -344,8 +340,8 @@ void ReferenceCCMAAlgorithm::setTolerance( RealOpenMM tolerance ){
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return ReferenceDynamics::DefaultReturn if converge; else
return ReferenceDynamics::ErrorReturn
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
......@@ -464,7 +460,7 @@ int ReferenceCCMAAlgorithm::apply( int numberOfAtoms, vector<RealVec>& atomCoord
}
}
return (numberConverged == _numberOfConstraints ? ReferenceDynamics::DefaultReturn : ReferenceDynamics::ErrorReturn);
return (numberConverged == _numberOfConstraints ? SimTKOpenMMCommon::DefaultReturn : SimTKOpenMMCommon::ErrorReturn);
}
......
platforms/reference/src/SimTKReference/ReferenceCCMAAlgorithm.h
View file @ 8086b201
......@@ -102,11 +102,10 @@ class OPENMM_EXPORT ReferenceCCMAAlgorithm : public ReferenceConstraintAlgorithm
Set maximum number of iterations
@param maximumNumberOfIterations new maximum number of iterations
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int setMaximumNumberOfIterations( int maximumNumberOfIterations );
void setMaximumNumberOfIterations( int maximumNumberOfIterations );
/**---------------------------------------------------------------------------------------
......@@ -137,8 +136,8 @@ class OPENMM_EXPORT ReferenceCCMAAlgorithm : public ReferenceConstraintAlgorithm
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return ReferenceDynamics::DefaultReturn if converge; else
return ReferenceDynamics::ErrorReturn
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
......
platforms/reference/src/SimTKReference/ReferenceConstraintAlgorithm.h
View file @ 8086b201
......@@ -61,8 +61,8 @@ public:
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return ReferenceDynamics::DefaultReturn if converge; else
return ReferenceDynamics::ErrorReturn
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
......
platforms/reference/src/SimTKReference/ReferenceCustomNonbondedIxn.cpp
View file @ 8086b201
......@@ -85,17 +85,13 @@ ReferenceCustomNonbondedIxn::~ReferenceCustomNonbondedIxn( ){
@param distance the cutoff distance
@param neighbors the neighbor list to use
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceCustomNonbondedIxn::setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors ) {
void ReferenceCustomNonbondedIxn::setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors ) {
cutoff = true;
cutoffDistance = distance;
neighborList = &neighbors;
return ReferenceForce::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -106,11 +102,9 @@ ReferenceCustomNonbondedIxn::~ReferenceCustomNonbondedIxn( ){
@param boxSize the X, Y, and Z widths of the periodic box
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceCustomNonbondedIxn::setPeriodic( RealVec& boxSize ) {
void ReferenceCustomNonbondedIxn::setPeriodic( RealVec& boxSize ) {
assert(cutoff);
assert(boxSize[0] >= 2.0*cutoffDistance);
......@@ -120,7 +114,6 @@ ReferenceCustomNonbondedIxn::~ReferenceCustomNonbondedIxn( ){
periodicBoxSize[0] = boxSize[0];
periodicBoxSize[1] = boxSize[1];
periodicBoxSize[2] = boxSize[2];
return ReferenceForce::DefaultReturn;
}
......@@ -142,11 +135,9 @@ ReferenceCustomNonbondedIxn::~ReferenceCustomNonbondedIxn( ){
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, const map<string, double>& globalParameters, vector<RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const {
......@@ -194,8 +185,6 @@ int ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Rea
delete[] exclusionIndices;
}
return ReferenceForce::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......
platforms/reference/src/SimTKReference/ReferenceCustomNonbondedIxn.h
View file @ 8086b201
......@@ -92,11 +92,9 @@ class ReferenceCustomNonbondedIxn {
@param distance the cutoff distance
@param neighbors the neighbor list to use
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors );
void setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors );
/**---------------------------------------------------------------------------------------
......@@ -106,11 +104,9 @@ class ReferenceCustomNonbondedIxn {
@param boxSize the X, Y, and Z widths of the periodic box
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int setPeriodic( OpenMM::RealVec& boxSize );
void setPeriodic( OpenMM::RealVec& boxSize );
/**---------------------------------------------------------------------------------------
......@@ -129,11 +125,9 @@ class ReferenceCustomNonbondedIxn {
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int calculatePairIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void calculatePairIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, const std::map<std::string, double>& globalParameters,
std::vector<OpenMM::RealVec>& forces, RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const;
......
platforms/reference/src/SimTKReference/ReferenceDynamics.cpp
View file @ 8086b201
......@@ -35,9 +35,6 @@
using std::vector;
using OpenMM::RealVec;
const int ReferenceDynamics::DefaultReturn = 0;
const int ReferenceDynamics::ErrorReturn = -1;
/**---------------------------------------------------------------------------------------
......@@ -222,11 +219,9 @@ ReferenceConstraintAlgorithm* ReferenceDynamics::getReferenceConstraintAlgorithm
@param referenceConstraint ReferenceConstraint object
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceDynamics::setReferenceConstraintAlgorithm( ReferenceConstraintAlgorithm* referenceConstraint ){
void ReferenceDynamics::setReferenceConstraintAlgorithm( ReferenceConstraintAlgorithm* referenceConstraint ){
// ---------------------------------------------------------------------------------------
......@@ -242,8 +237,6 @@ int ReferenceDynamics::setReferenceConstraintAlgorithm( ReferenceConstraintAlgor
_referenceConstraint = referenceConstraint;
_ownReferenceConstraint = 0;
return ReferenceDynamics::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -257,11 +250,9 @@ int ReferenceDynamics::setReferenceConstraintAlgorithm( ReferenceConstraintAlgor
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& velocities, vector<RealVec>& forces, vector<RealOpenMM>& masses ){
// ---------------------------------------------------------------------------------------
......@@ -272,8 +263,6 @@ int ReferenceDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinat
static const RealOpenMM one = 1.0;
// ---------------------------------------------------------------------------------------
return ReferenceDynamics::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -284,11 +273,9 @@ int ReferenceDynamics::update( int numberOfAtoms, vector<RealVec>& atomCoordinat
@param masses masses
@param velocities velocities
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceDynamics::removeTotalLinearMomentum( int numberOfAtoms, RealOpenMM* masses,
void ReferenceDynamics::removeTotalLinearMomentum( int numberOfAtoms, RealOpenMM* masses,
vector<RealVec>& velocities ) const {
// ---------------------------------------------------------------------------------------
......@@ -322,6 +309,4 @@ int ReferenceDynamics::removeTotalLinearMomentum( int numberOfAtoms, RealOpenMM*
velocities[ii][2] -= linearMomentum[2];
}
}
return ReferenceDynamics::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceDynamics.h
View file @ 8086b201
......@@ -44,17 +44,6 @@ Main method (virtual) is update()
class OPENMM_EXPORT ReferenceDynamics {
public:
/**---------------------------------------------------------------------------------------
Fixed static variables
--------------------------------------------------------------------------------------- */
static const int DefaultReturn;
static const int ErrorReturn;
private:
int _numberOfAtoms;
......@@ -154,11 +143,9 @@ class OPENMM_EXPORT ReferenceDynamics {
@param masses masses
@param velocities velocities
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int removeTotalLinearMomentum( int numberOfAtoms, RealOpenMM* masses, std::vector<OpenMM::RealVec>& velocities ) const;
void removeTotalLinearMomentum( int numberOfAtoms, RealOpenMM* masses, std::vector<OpenMM::RealVec>& velocities ) const;
/**---------------------------------------------------------------------------------------
......@@ -170,11 +157,9 @@ class OPENMM_EXPORT ReferenceDynamics {
@param forces forces
@param masses atom masses
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
virtual int update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
virtual void update( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
std::vector<OpenMM::RealVec>& velocities, std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses );
/**---------------------------------------------------------------------------------------
......@@ -193,11 +178,9 @@ class OPENMM_EXPORT ReferenceDynamics {
@param referenceConstraint referenceConstraint object
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int setReferenceConstraintAlgorithm( ReferenceConstraintAlgorithm* referenceConstraint );
void setReferenceConstraintAlgorithm( ReferenceConstraintAlgorithm* referenceConstraint );
};
// ---------------------------------------------------------------------------------------
......
platforms/reference/src/SimTKReference/ReferenceForce.cpp
View file @ 8086b201
......@@ -89,11 +89,9 @@ RealOpenMM ReferenceForce::periodicDifference(RealOpenMM val1, RealOpenMM val2,
@param atomCoordinatesI atom j coordinates
@param deltaR deltaX, deltaY, deltaZ, R2, R upon return
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceForce::getDeltaR( const RealVec& atomCoordinatesI, const RealVec& atomCoordinatesJ,
void ReferenceForce::getDeltaR( const RealVec& atomCoordinatesI, const RealVec& atomCoordinatesJ,
RealOpenMM* deltaR ){
// ---------------------------------------------------------------------------------------
......@@ -108,8 +106,6 @@ int ReferenceForce::getDeltaR( const RealVec& atomCoordinatesI, const RealVec& a
deltaR[R2Index] = DOT3( deltaR, deltaR );
deltaR[RIndex] = (RealOpenMM) SQRT( deltaR[R2Index] );
return ReferenceForce::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -122,11 +118,9 @@ int ReferenceForce::getDeltaR( const RealVec& atomCoordinatesI, const RealVec& a
@param boxSize X, Y, and Z sizes of the periodic box
@param deltaR deltaX, deltaY, deltaZ, R2, R upon return
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceForce::getDeltaRPeriodic( const RealVec& atomCoordinatesI, const RealVec& atomCoordinatesJ,
void ReferenceForce::getDeltaRPeriodic( const RealVec& atomCoordinatesI, const RealVec& atomCoordinatesJ,
const RealOpenMM* boxSize, RealOpenMM* deltaR ){
// ---------------------------------------------------------------------------------------
......@@ -141,8 +135,6 @@ int ReferenceForce::getDeltaRPeriodic( const RealVec& atomCoordinatesI, const Re
deltaR[R2Index] = DOT3( deltaR, deltaR );
deltaR[RIndex] = (RealOpenMM) SQRT( deltaR[R2Index] );
return ReferenceForce::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -153,11 +145,9 @@ int ReferenceForce::getDeltaRPeriodic( const RealVec& atomCoordinatesI, const Re
@param atomCoordinatesI atom j coordinates
@param deltaR deltaX, deltaY, deltaZ upon return
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceForce::getDeltaROnly( const RealOpenMM* atomCoordinatesI,
void ReferenceForce::getDeltaROnly( const RealOpenMM* atomCoordinatesI,
const RealOpenMM* atomCoordinatesJ,
RealOpenMM* deltaR ){
......@@ -170,6 +160,4 @@ int ReferenceForce::getDeltaROnly( const RealOpenMM* atomCoordinatesI,
deltaR[XIndex] = atomCoordinatesJ[0] - atomCoordinatesI[0];
deltaR[YIndex] = atomCoordinatesJ[1] - atomCoordinatesI[1];
deltaR[ZIndex] = atomCoordinatesJ[2] - atomCoordinatesI[2];
return ReferenceForce::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceForce.h
View file @ 8086b201
......@@ -67,9 +67,6 @@ class OPENMM_EXPORT ReferenceForce {
static const int LastDeltaRIndex = 5;
static const int DeltaRMaxIndex = 5;
static const int DefaultReturn = 0;
static const int ErrorReturn = -1;
/**---------------------------------------------------------------------------------------
......@@ -80,11 +77,9 @@ class OPENMM_EXPORT ReferenceForce {
@param atomCoordinatesI atom j coordinates
@param deltaR deltaX, deltaY, deltaZ, R2, R upon return
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
static int getDeltaR( const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ,
static void getDeltaR( const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ,
RealOpenMM* deltaR );
/**---------------------------------------------------------------------------------------
......@@ -97,11 +92,9 @@ class OPENMM_EXPORT ReferenceForce {
@param boxSize X, Y, and Z sizes of the periodic box
@param deltaR deltaX, deltaY, deltaZ, R2, R upon return
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
static int getDeltaRPeriodic( const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ,
static void getDeltaRPeriodic( const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ,
const RealOpenMM* boxSize, RealOpenMM* deltaR );
/**---------------------------------------------------------------------------------------
......@@ -112,11 +105,9 @@ class OPENMM_EXPORT ReferenceForce {
@param atomCoordinatesI atom j coordinates
@param deltaR deltaX, deltaY, deltaZ upon return
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
static int getDeltaROnly( const RealOpenMM* atomCoordinatesI, const RealOpenMM* atomCoordinatesJ,
static void getDeltaROnly( const RealOpenMM* atomCoordinatesI, const RealOpenMM* atomCoordinatesJ,
RealOpenMM* deltaR );
};
......
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
View file @ 8086b201
......@@ -80,19 +80,15 @@ ReferenceLJCoulombIxn::~ReferenceLJCoulombIxn( ){
@param neighbors the neighbor list to use
@param solventDielectric the dielectric constant of the bulk solvent
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceLJCoulombIxn::setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors, RealOpenMM solventDielectric ) {
void ReferenceLJCoulombIxn::setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors, RealOpenMM solventDielectric ) {
cutoff = true;
cutoffDistance = distance;
neighborList = &neighbors;
krf = pow(cutoffDistance, -3.0)*(solventDielectric-1.0)/(2.0*solventDielectric+1.0);
crf = (1.0/cutoffDistance)*(3.0*solventDielectric)/(2.0*solventDielectric+1.0);
return ReferenceForce::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -103,11 +99,9 @@ ReferenceLJCoulombIxn::~ReferenceLJCoulombIxn( ){
@param boxSize the X, Y, and Z widths of the periodic box
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceLJCoulombIxn::setPeriodic( RealVec& boxSize ) {
void ReferenceLJCoulombIxn::setPeriodic( RealVec& boxSize ) {
assert(cutoff);
assert(boxSize[0] >= 2.0*cutoffDistance);
......@@ -117,8 +111,6 @@ ReferenceLJCoulombIxn::~ReferenceLJCoulombIxn( ){
periodicBoxSize[0] = boxSize[0];
periodicBoxSize[1] = boxSize[1];
periodicBoxSize[2] = boxSize[2];
return ReferenceForce::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -173,11 +165,9 @@ ReferenceLJCoulombIxn::~ReferenceLJCoulombIxn( ){
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, vector<RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy) const {
......@@ -446,10 +436,6 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec>
if( totalEnergy )
*totalEnergy -= totalExclusionEnergy;
// ***********************************************************************
return ReferenceForce::DefaultReturn;
}
......@@ -469,11 +455,9 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec>
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceLJCoulombIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceLJCoulombIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, vector<RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const {
......@@ -514,8 +498,6 @@ int ReferenceLJCoulombIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>&
delete[] exclusionIndices;
}
return ReferenceForce::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -530,11 +512,9 @@ int ReferenceLJCoulombIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>&
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceLJCoulombIxn::calculateOneIxn( int ii, int jj, vector<RealVec>& atomCoordinates,
void ReferenceLJCoulombIxn::calculateOneIxn( int ii, int jj, vector<RealVec>& atomCoordinates,
RealOpenMM** atomParameters, vector<RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const {
......@@ -607,7 +587,5 @@ int ReferenceLJCoulombIxn::calculateOneIxn( int ii, int jj, vector<RealVec>& ato
energyByAtom[jj] += energy;
}
}
return ReferenceForce::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.h
View file @ 8086b201
......@@ -63,12 +63,10 @@ class ReferenceLJCoulombIxn : public ReferencePairIxn {
@param forces force array (forces added)
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int calculateOneIxn( int atom1, int atom2, std::vector<OpenMM::RealVec>& atomCoordinates,
void calculateOneIxn( int atom1, int atom2, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const;
......@@ -99,11 +97,9 @@ class ReferenceLJCoulombIxn : public ReferencePairIxn {
@param neighbors the neighbor list to use
@param solventDielectric the dielectric constant of the bulk solvent
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors, RealOpenMM solventDielectric );
void setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors, RealOpenMM solventDielectric );
/**---------------------------------------------------------------------------------------
......@@ -113,11 +109,9 @@ class ReferenceLJCoulombIxn : public ReferencePairIxn {
@param boxSize the X, Y, and Z widths of the periodic box
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int setPeriodic( OpenMM::RealVec& boxSize );
void setPeriodic( OpenMM::RealVec& boxSize );
/**---------------------------------------------------------------------------------------
......@@ -160,11 +154,9 @@ class ReferenceLJCoulombIxn : public ReferencePairIxn {
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int calculatePairIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void calculatePairIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const;
......@@ -185,41 +177,13 @@ private:
@param forces force array (forces added)
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int calculateEwaldIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const;
/**---------------------------------------------------------------------------------------
Calculate PME ixn
@param numberOfAtoms number of atoms
@param atomCoordinates atom coordinates
@param atomParameters atom parameters (charges, c6, c12, ...) atomParameters[atomIndex][paramterIndex]
@param exclusions atom exclusion indices exclusions[atomIndex][atomToExcludeIndex]
exclusions[atomIndex][0] = number of exclusions
exclusions[atomIndex][1-no.] = atom indices of atoms to excluded from
interacting w/ atom atomIndex
@param fixedParameters non atom parameters (not currently used)
@param forces force array (forces added)
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
int calculatePMEIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void calculateEwaldIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const;
};
// ---------------------------------------------------------------------------------------
......
platforms/reference/src/SimTKReference/ReferenceLincsAlgorithm.cpp
View file @ 8086b201
......@@ -213,8 +213,8 @@ void ReferenceLincsAlgorithm::updateAtomPositions(int numberOfAtoms, vector<Real
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return ReferenceDynamics::DefaultReturn if converge; else
return ReferenceDynamics::ErrorReturn
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
......@@ -233,7 +233,7 @@ int ReferenceLincsAlgorithm::apply( int numberOfAtoms, vector<RealVec>& atomCoor
// ---------------------------------------------------------------------------------------
if (_numberOfConstraints == 0)
return ReferenceDynamics::DefaultReturn;
return SimTKOpenMMCommon::DefaultReturn;
if( !_hasInitialized )
initialize(numberOfAtoms, inverseMasses);
......@@ -288,7 +288,7 @@ int ReferenceLincsAlgorithm::apply( int numberOfAtoms, vector<RealVec>& atomCoor
solveMatrix();
updateAtomPositions(numberOfAtoms, atomCoordinatesP, inverseMasses);
return ReferenceDynamics::DefaultReturn;
return SimTKOpenMMCommon::DefaultReturn;
}
platforms/reference/src/SimTKReference/ReferenceLincsAlgorithm.h
View file @ 8086b201
......@@ -131,8 +131,8 @@ class ReferenceLincsAlgorithm : public ReferenceConstraintAlgorithm {
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return ReferenceDynamics::DefaultReturn if converge; else
return ReferenceDynamics::ErrorReturn
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
......
platforms/reference/src/SimTKReference/ReferencePairIxn.h
View file @ 8086b201
......@@ -63,12 +63,10 @@ class OPENMM_EXPORT ReferencePairIxn {
@param forces force array (forces added)
@param energyByAtom atom energy
@param totalEnergy total energy
@return ReferenceForce::DefaultReturn
--------------------------------------------------------------------------------------- */
virtual int calculatePairIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
virtual void calculatePairIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const = 0;
......
platforms/reference/src/SimTKReference/ReferenceShakeAlgorithm.cpp
View file @ 8086b201
......@@ -151,11 +151,9 @@ int ReferenceShakeAlgorithm::getMaximumNumberOfIterations( void ) const {
@param maximumNumberOfIterations new maximum number of iterations
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int ReferenceShakeAlgorithm::setMaximumNumberOfIterations( int maximumNumberOfIterations ){
void ReferenceShakeAlgorithm::setMaximumNumberOfIterations( int maximumNumberOfIterations ){
// ---------------------------------------------------------------------------------------
......@@ -164,8 +162,6 @@ int ReferenceShakeAlgorithm::setMaximumNumberOfIterations( int maximumNumberOfIt
// ---------------------------------------------------------------------------------------
_maximumNumberOfIterations = maximumNumberOfIterations;
return ReferenceDynamics::DefaultReturn;
}
/**---------------------------------------------------------------------------------------
......@@ -216,8 +212,8 @@ void ReferenceShakeAlgorithm::setTolerance( RealOpenMM tolerance ){
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return ReferenceDynamics::DefaultReturn if converge; else
return ReferenceDynamics::ErrorReturn
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
......@@ -323,7 +319,7 @@ int ReferenceShakeAlgorithm::apply( int numberOfAtoms, vector<RealVec>& atomCoor
}
}
return (done ? ReferenceDynamics::DefaultReturn : ReferenceDynamics::ErrorReturn);
return (done ? SimTKOpenMMCommon::DefaultReturn : SimTKOpenMMCommon::ErrorReturn);
}
......
platforms/reference/src/SimTKReference/ReferenceShakeAlgorithm.h
View file @ 8086b201
......@@ -94,11 +94,10 @@ class ReferenceShakeAlgorithm : public ReferenceConstraintAlgorithm {
Set maximum number of iterations
@param maximumNumberOfIterations new maximum number of iterations
@return ReferenceDynamics::DefaultReturn
--------------------------------------------------------------------------------------- */
int setMaximumNumberOfIterations( int maximumNumberOfIterations );
void setMaximumNumberOfIterations( int maximumNumberOfIterations );
/**---------------------------------------------------------------------------------------
......@@ -129,8 +128,8 @@ class ReferenceShakeAlgorithm : public ReferenceConstraintAlgorithm {
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return ReferenceDynamics::DefaultReturn if converge; else
return ReferenceDynamics::ErrorReturn
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
......
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