Commit 7fb10336 authored by peastman's avatar peastman
Browse files

Cleaned up lots of formatting to be more consistent with the rest of OpenMM

parent 1d3ffd7b
...@@ -53,7 +53,7 @@ class CpuGBVI { ...@@ -53,7 +53,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
CpuGBVI( GBVIParameters* gbviParameters ); CpuGBVI(GBVIParameters* gbviParameters);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -61,7 +61,7 @@ class CpuGBVI { ...@@ -61,7 +61,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~CpuGBVI( ); ~CpuGBVI();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -71,7 +71,7 @@ class CpuGBVI { ...@@ -71,7 +71,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
GBVIParameters* getGBVIParameters( void ) const; GBVIParameters* getGBVIParameters() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -81,7 +81,7 @@ class CpuGBVI { ...@@ -81,7 +81,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setGBVIParameters( GBVIParameters* gbviParameters ); void setGBVIParameters(GBVIParameters* gbviParameters);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -93,7 +93,7 @@ class CpuGBVI { ...@@ -93,7 +93,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void computeBornRadii( const std::vector<OpenMM::RealVec>& atomCoordinates, RealOpenMMVector& bornRadii ); void computeBornRadii(const std::vector<OpenMM::RealVec>& atomCoordinates, RealOpenMMVector& bornRadii);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -107,7 +107,7 @@ class CpuGBVI { ...@@ -107,7 +107,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static RealOpenMM getVolume( RealOpenMM r, RealOpenMM R, RealOpenMM S ); static RealOpenMM getVolume(RealOpenMM r, RealOpenMM R, RealOpenMM S);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -121,7 +121,7 @@ class CpuGBVI { ...@@ -121,7 +121,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static RealOpenMM getL( RealOpenMM r, RealOpenMM x, RealOpenMM S ); static RealOpenMM getL(RealOpenMM r, RealOpenMM x, RealOpenMM S);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -135,7 +135,7 @@ class CpuGBVI { ...@@ -135,7 +135,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static RealOpenMM dL_dr( RealOpenMM r, RealOpenMM x, RealOpenMM S ); static RealOpenMM dL_dr(RealOpenMM r, RealOpenMM x, RealOpenMM S);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -149,7 +149,7 @@ class CpuGBVI { ...@@ -149,7 +149,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static RealOpenMM dL_dx( RealOpenMM r, RealOpenMM x, RealOpenMM S ); static RealOpenMM dL_dx(RealOpenMM r, RealOpenMM x, RealOpenMM S);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -161,7 +161,7 @@ class CpuGBVI { ...@@ -161,7 +161,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static RealOpenMM Sgb( RealOpenMM t ); static RealOpenMM Sgb(RealOpenMM t);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -174,7 +174,7 @@ class CpuGBVI { ...@@ -174,7 +174,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM computeBornEnergy( const std::vector<OpenMM::RealVec>& atomCoordinates, const RealOpenMMVector& partialCharges ); RealOpenMM computeBornEnergy(const std::vector<OpenMM::RealVec>& atomCoordinates, const RealOpenMMVector& partialCharges);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -186,8 +186,8 @@ class CpuGBVI { ...@@ -186,8 +186,8 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void computeBornForces( std::vector<OpenMM::RealVec>& atomCoordinates, void computeBornForces(std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMMVector& partialCharges, std::vector<OpenMM::RealVec>& inputForces ); const RealOpenMMVector& partialCharges, std::vector<OpenMM::RealVec>& inputForces);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -201,7 +201,7 @@ class CpuGBVI { ...@@ -201,7 +201,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static double getVolumeD( double r, double R, double S ); static double getVolumeD(double r, double R, double S);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -215,7 +215,7 @@ class CpuGBVI { ...@@ -215,7 +215,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static double getLD( double r, double x, double S ); static double getLD(double r, double x, double S);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -229,7 +229,7 @@ class CpuGBVI { ...@@ -229,7 +229,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static double dL_drD( double r, double x, double S ); static double dL_drD(double r, double x, double S);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -243,7 +243,7 @@ class CpuGBVI { ...@@ -243,7 +243,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static double dL_dxD( double r, double x, double S ); static double dL_dxD(double r, double x, double S);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -254,7 +254,7 @@ class CpuGBVI { ...@@ -254,7 +254,7 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMMVector& getSwitchDeriviative( void ); RealOpenMMVector& getSwitchDeriviative();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -268,8 +268,8 @@ class CpuGBVI { ...@@ -268,8 +268,8 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void quinticSpline( RealOpenMM x, RealOpenMM rl, RealOpenMM ru, void quinticSpline(RealOpenMM x, RealOpenMM rl, RealOpenMM ru,
RealOpenMM* outValue, RealOpenMM* outDerivative ); RealOpenMM* outValue, RealOpenMM* outDerivative);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -285,9 +285,9 @@ class CpuGBVI { ...@@ -285,9 +285,9 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void computeBornRadiiUsingQuinticSpline( RealOpenMM atomicRadius3, RealOpenMM bornSum, void computeBornRadiiUsingQuinticSpline(RealOpenMM atomicRadius3, RealOpenMM bornSum,
GBVIParameters* gbviParameters, GBVIParameters* gbviParameters,
RealOpenMM* bornRadius, RealOpenMM* switchDeriviative ); RealOpenMM* bornRadius, RealOpenMM* switchDeriviative);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -303,11 +303,11 @@ class CpuGBVI { ...@@ -303,11 +303,11 @@ class CpuGBVI {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void printGbvi( const std::vector<OpenMM::RealVec>& atomCoordinates, const RealOpenMMVector& partialCharges, void printGbvi(const std::vector<OpenMM::RealVec>& atomCoordinates, const RealOpenMMVector& partialCharges,
const RealOpenMMVector& bornRadii, const RealOpenMMVector& bornRadii,
const RealOpenMMVector& bornForces, const RealOpenMMVector& bornForces,
const std::vector<OpenMM::RealVec>& forces, const std::vector<OpenMM::RealVec>& forces,
const std::string& idString, FILE* log ); const std::string& idString, FILE* log);
}; };
......
...@@ -59,7 +59,7 @@ class CpuObc { ...@@ -59,7 +59,7 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
CpuObc( ObcParameters* obcParameters ); CpuObc(ObcParameters* obcParameters);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -67,7 +67,7 @@ class CpuObc { ...@@ -67,7 +67,7 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~CpuObc( ); ~CpuObc();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -77,7 +77,7 @@ class CpuObc { ...@@ -77,7 +77,7 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ObcParameters* getObcParameters( void ) const; ObcParameters* getObcParameters() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -87,7 +87,7 @@ class CpuObc { ...@@ -87,7 +87,7 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setObcParameters( ObcParameters* obcParameters ); void setObcParameters(ObcParameters* obcParameters);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -97,7 +97,7 @@ class CpuObc { ...@@ -97,7 +97,7 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int includeAceApproximation( void ) const; int includeAceApproximation() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -107,7 +107,7 @@ class CpuObc { ...@@ -107,7 +107,7 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setIncludeAceApproximation( int includeAceApproximation ); void setIncludeAceApproximation(int includeAceApproximation);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -117,7 +117,7 @@ class CpuObc { ...@@ -117,7 +117,7 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMMVector& getObcChain( void ); RealOpenMMVector& getObcChain();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -128,7 +128,7 @@ class CpuObc { ...@@ -128,7 +128,7 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void computeBornRadii( const std::vector<OpenMM::RealVec>& atomCoordinates, RealOpenMMVector& bornRadii ); void computeBornRadii(const std::vector<OpenMM::RealVec>& atomCoordinates, RealOpenMMVector& bornRadii);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -142,8 +142,8 @@ class CpuObc { ...@@ -142,8 +142,8 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void computeAceNonPolarForce( const ObcParameters* obcParameters, const RealOpenMMVector& bornRadii, void computeAceNonPolarForce(const ObcParameters* obcParameters, const RealOpenMMVector& bornRadii,
RealOpenMM* energy, RealOpenMMVector& forces ) const; RealOpenMM* energy, RealOpenMMVector& forces) const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -155,8 +155,8 @@ class CpuObc { ...@@ -155,8 +155,8 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM computeBornEnergyForces( const std::vector<OpenMM::RealVec>& atomCoordinates, RealOpenMM computeBornEnergyForces(const std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMMVector& partialCharges, std::vector<OpenMM::RealVec>& forces ); const RealOpenMMVector& partialCharges, std::vector<OpenMM::RealVec>& forces);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -172,12 +172,12 @@ class CpuObc { ...@@ -172,12 +172,12 @@ class CpuObc {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void printObc( const std::vector<OpenMM::RealVec>& atomCoordinates, void printObc(const std::vector<OpenMM::RealVec>& atomCoordinates,
const RealOpenMMVector& partialCharges, const RealOpenMMVector& partialCharges,
const RealOpenMMVector& bornRadii, const RealOpenMMVector& bornRadii,
const RealOpenMMVector& bornForces, const RealOpenMMVector& bornForces,
const std::vector<OpenMM::RealVec>& forces, const std::vector<OpenMM::RealVec>& forces,
const std::string& idString, FILE* log ); const std::string& idString, FILE* log);
}; };
......
...@@ -82,7 +82,7 @@ class GBVIParameters { ...@@ -82,7 +82,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
GBVIParameters( int numberOfAtoms ); GBVIParameters(int numberOfAtoms);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -90,7 +90,7 @@ class GBVIParameters { ...@@ -90,7 +90,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~GBVIParameters( ); ~GBVIParameters();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -100,7 +100,7 @@ class GBVIParameters { ...@@ -100,7 +100,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int getNumberOfAtoms( void ) const; int getNumberOfAtoms() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -110,7 +110,7 @@ class GBVIParameters { ...@@ -110,7 +110,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getElectricConstant( void ) const; RealOpenMM getElectricConstant() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -120,7 +120,7 @@ class GBVIParameters { ...@@ -120,7 +120,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getSolventDielectric( void ) const; RealOpenMM getSolventDielectric() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -130,7 +130,7 @@ class GBVIParameters { ...@@ -130,7 +130,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setSolventDielectric( RealOpenMM solventDielectric ); void setSolventDielectric(RealOpenMM solventDielectric);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -140,7 +140,7 @@ class GBVIParameters { ...@@ -140,7 +140,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getSoluteDielectric( void ) const; RealOpenMM getSoluteDielectric() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -150,7 +150,7 @@ class GBVIParameters { ...@@ -150,7 +150,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setSoluteDielectric( RealOpenMM soluteDielectric ); void setSoluteDielectric(RealOpenMM soluteDielectric);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -160,7 +160,7 @@ class GBVIParameters { ...@@ -160,7 +160,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
const RealOpenMMVector& getScaledRadii( void ) const; const RealOpenMMVector& getScaledRadii() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -170,7 +170,7 @@ class GBVIParameters { ...@@ -170,7 +170,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setScaledRadii( const RealOpenMMVector& scaledRadii ); void setScaledRadii(const RealOpenMMVector& scaledRadii);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -180,7 +180,7 @@ class GBVIParameters { ...@@ -180,7 +180,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
const RealOpenMMVector& getAtomicRadii( void ) const; const RealOpenMMVector& getAtomicRadii() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -190,7 +190,7 @@ class GBVIParameters { ...@@ -190,7 +190,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setAtomicRadii( const RealOpenMMVector& atomicRadii ); void setAtomicRadii(const RealOpenMMVector& atomicRadii);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -200,7 +200,7 @@ class GBVIParameters { ...@@ -200,7 +200,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
const RealOpenMMVector& getGammaParameters( void ) const; const RealOpenMMVector& getGammaParameters() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -210,7 +210,7 @@ class GBVIParameters { ...@@ -210,7 +210,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setGammaParameters( const RealOpenMMVector& gammaParameters ); void setGammaParameters(const RealOpenMMVector& gammaParameters);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -220,7 +220,7 @@ class GBVIParameters { ...@@ -220,7 +220,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setUseCutoff( RealOpenMM distance ); void setUseCutoff(RealOpenMM distance);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -274,7 +274,7 @@ class GBVIParameters { ...@@ -274,7 +274,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getTau( void ) const; RealOpenMM getTau() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -284,7 +284,7 @@ class GBVIParameters { ...@@ -284,7 +284,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int getBornRadiusScalingMethod( void ) const; int getBornRadiusScalingMethod() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -294,7 +294,7 @@ class GBVIParameters { ...@@ -294,7 +294,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setBornRadiusScalingMethod( int bornRadiusScalingMethod ); void setBornRadiusScalingMethod(int bornRadiusScalingMethod);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -304,7 +304,7 @@ class GBVIParameters { ...@@ -304,7 +304,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getQuinticLowerLimitFactor( void ) const; RealOpenMM getQuinticLowerLimitFactor() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -314,7 +314,7 @@ class GBVIParameters { ...@@ -314,7 +314,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setQuinticLowerLimitFactor( RealOpenMM quinticLowerLimitFactor ); void setQuinticLowerLimitFactor(RealOpenMM quinticLowerLimitFactor);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -324,7 +324,7 @@ class GBVIParameters { ...@@ -324,7 +324,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getQuinticUpperBornRadiusLimit( void ) const; RealOpenMM getQuinticUpperBornRadiusLimit() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -334,7 +334,7 @@ class GBVIParameters { ...@@ -334,7 +334,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setQuinticUpperBornRadiusLimit( RealOpenMM quinticUpperSplineLimit ); void setQuinticUpperBornRadiusLimit(RealOpenMM quinticUpperSplineLimit);
}; };
......
...@@ -75,7 +75,7 @@ class ObcParameters { ...@@ -75,7 +75,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setDielectricOffset( RealOpenMM dielectricOffset ); void setDielectricOffset(RealOpenMM dielectricOffset);
public: public:
...@@ -87,7 +87,7 @@ class ObcParameters { ...@@ -87,7 +87,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ObcParameters( int numberOfAtoms, ObcParameters::ObcType obcType = ObcTypeII ); ObcParameters(int numberOfAtoms, ObcParameters::ObcType obcType = ObcTypeII);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -95,7 +95,7 @@ class ObcParameters { ...@@ -95,7 +95,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ObcParameters( ); ~ObcParameters();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -105,7 +105,7 @@ class ObcParameters { ...@@ -105,7 +105,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int getNumberOfAtoms( void ) const; int getNumberOfAtoms() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -115,7 +115,7 @@ class ObcParameters { ...@@ -115,7 +115,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getElectricConstant( void ) const; RealOpenMM getElectricConstant() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -125,7 +125,7 @@ class ObcParameters { ...@@ -125,7 +125,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getProbeRadius( void ) const; RealOpenMM getProbeRadius() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -135,7 +135,7 @@ class ObcParameters { ...@@ -135,7 +135,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setProbeRadius( RealOpenMM probeRadius ); void setProbeRadius(RealOpenMM probeRadius);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -146,7 +146,7 @@ class ObcParameters { ...@@ -146,7 +146,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getPi4Asolv( void ) const; RealOpenMM getPi4Asolv() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -154,7 +154,7 @@ class ObcParameters { ...@@ -154,7 +154,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setPi4Asolv( RealOpenMM pi4Asolv ); void setPi4Asolv(RealOpenMM pi4Asolv);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -164,7 +164,7 @@ class ObcParameters { ...@@ -164,7 +164,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getSolventDielectric( void ) const; RealOpenMM getSolventDielectric() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -174,7 +174,7 @@ class ObcParameters { ...@@ -174,7 +174,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setSolventDielectric( RealOpenMM solventDielectric ); void setSolventDielectric(RealOpenMM solventDielectric);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -184,7 +184,7 @@ class ObcParameters { ...@@ -184,7 +184,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getSoluteDielectric( void ) const; RealOpenMM getSoluteDielectric() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -194,7 +194,7 @@ class ObcParameters { ...@@ -194,7 +194,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setSoluteDielectric( RealOpenMM soluteDielectric ); void setSoluteDielectric(RealOpenMM soluteDielectric);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -204,7 +204,7 @@ class ObcParameters { ...@@ -204,7 +204,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ObcParameters::ObcType getObcType( void ) const; ObcParameters::ObcType getObcType() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -214,7 +214,7 @@ class ObcParameters { ...@@ -214,7 +214,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setObcTypeParameters( ObcParameters::ObcType obcType ); void setObcTypeParameters(ObcParameters::ObcType obcType);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -224,7 +224,7 @@ class ObcParameters { ...@@ -224,7 +224,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getAlphaObc( void ) const; RealOpenMM getAlphaObc() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -234,7 +234,7 @@ class ObcParameters { ...@@ -234,7 +234,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getBetaObc( void ) const; RealOpenMM getBetaObc() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -244,7 +244,7 @@ class ObcParameters { ...@@ -244,7 +244,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getGammaObc( void ) const; RealOpenMM getGammaObc() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -254,7 +254,7 @@ class ObcParameters { ...@@ -254,7 +254,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getDielectricOffset( void ) const; RealOpenMM getDielectricOffset() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -264,7 +264,7 @@ class ObcParameters { ...@@ -264,7 +264,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
const RealOpenMMVector& getScaledRadiusFactors( void ) const; const RealOpenMMVector& getScaledRadiusFactors() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -274,7 +274,7 @@ class ObcParameters { ...@@ -274,7 +274,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setScaledRadiusFactors( const RealOpenMMVector& scaledRadiusFactors ); void setScaledRadiusFactors(const RealOpenMMVector& scaledRadiusFactors);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -284,7 +284,7 @@ class ObcParameters { ...@@ -284,7 +284,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
const RealOpenMMVector& getAtomicRadii( void ) const; const RealOpenMMVector& getAtomicRadii() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -294,7 +294,7 @@ class ObcParameters { ...@@ -294,7 +294,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setAtomicRadii( const RealOpenMMVector& atomicRadii ); void setAtomicRadii(const RealOpenMMVector& atomicRadii);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -305,7 +305,7 @@ class ObcParameters { ...@@ -305,7 +305,7 @@ class ObcParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setUseCutoff( RealOpenMM distance ); void setUseCutoff(RealOpenMM distance);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
......
...@@ -42,7 +42,7 @@ class ReferenceAndersenThermostat { ...@@ -42,7 +42,7 @@ class ReferenceAndersenThermostat {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceAndersenThermostat( ); ReferenceAndersenThermostat();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -50,7 +50,7 @@ class ReferenceAndersenThermostat { ...@@ -50,7 +50,7 @@ class ReferenceAndersenThermostat {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceAndersenThermostat( ); ~ReferenceAndersenThermostat();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -65,8 +65,8 @@ class ReferenceAndersenThermostat { ...@@ -65,8 +65,8 @@ class ReferenceAndersenThermostat {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void applyThermostat( const std::vector<std::vector<int> >& atomGroups, std::vector<OpenMM::RealVec>& atomVelocities, std::vector<RealOpenMM>& atomMasses, void applyThermostat(const std::vector<std::vector<int> >& atomGroups, std::vector<OpenMM::RealVec>& atomVelocities, std::vector<RealOpenMM>& atomMasses,
RealOpenMM temperature, RealOpenMM collisionFrequency, RealOpenMM stepSize ) const; RealOpenMM temperature, RealOpenMM collisionFrequency, RealOpenMM stepSize) const;
}; };
......
...@@ -41,7 +41,7 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn { ...@@ -41,7 +41,7 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceAngleBondIxn( ); ReferenceAngleBondIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -49,7 +49,7 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn { ...@@ -49,7 +49,7 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceAngleBondIxn( ); ~ReferenceAngleBondIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -63,8 +63,8 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn { ...@@ -63,8 +63,8 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void getPrefactorsGivenAngleCosine( RealOpenMM cosine, RealOpenMM* angleParameters, void getPrefactorsGivenAngleCosine(RealOpenMM cosine, RealOpenMM* angleParameters,
RealOpenMM* dEdR, RealOpenMM* energyTerm ) const; RealOpenMM* dEdR, RealOpenMM* energyTerm) const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -79,9 +79,9 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn { ...@@ -79,9 +79,9 @@ class ReferenceAngleBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateBondIxn( int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates, void calculateBondIxn(int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy ) const; RealOpenMM* totalEnergy) const;
}; };
......
...@@ -42,7 +42,7 @@ class OPENMM_EXPORT ReferenceBondForce : public ReferenceForce { ...@@ -42,7 +42,7 @@ class OPENMM_EXPORT ReferenceBondForce : public ReferenceForce {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceBondForce( ); ReferenceBondForce();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -50,7 +50,7 @@ class OPENMM_EXPORT ReferenceBondForce : public ReferenceForce { ...@@ -50,7 +50,7 @@ class OPENMM_EXPORT ReferenceBondForce : public ReferenceForce {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceBondForce( ); ~ReferenceBondForce();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -67,10 +67,10 @@ class OPENMM_EXPORT ReferenceBondForce : public ReferenceForce { ...@@ -67,10 +67,10 @@ class OPENMM_EXPORT ReferenceBondForce : public ReferenceForce {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateForce( int numberOfBonds, int** atomIndices, void calculateForce(int numberOfBonds, int** atomIndices,
std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM** parameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy, ReferenceBondIxn& referenceBondIxn ); RealOpenMM* totalEnergy, ReferenceBondIxn& referenceBondIxn);
}; };
......
...@@ -43,7 +43,7 @@ class OPENMM_EXPORT ReferenceBondIxn { ...@@ -43,7 +43,7 @@ class OPENMM_EXPORT ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceBondIxn( ); ReferenceBondIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -51,7 +51,7 @@ class OPENMM_EXPORT ReferenceBondIxn { ...@@ -51,7 +51,7 @@ class OPENMM_EXPORT ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceBondIxn( ); ~ReferenceBondIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -65,9 +65,9 @@ class OPENMM_EXPORT ReferenceBondIxn { ...@@ -65,9 +65,9 @@ class OPENMM_EXPORT ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
virtual void calculateBondIxn( int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates, virtual void calculateBondIxn(int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy ) const; RealOpenMM* totalEnergy) const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -82,7 +82,7 @@ class OPENMM_EXPORT ReferenceBondIxn { ...@@ -82,7 +82,7 @@ class OPENMM_EXPORT ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static RealOpenMM getNormedDotProduct( RealOpenMM* vector1, RealOpenMM* vector2, int hasREntry ); static RealOpenMM getNormedDotProduct(RealOpenMM* vector1, RealOpenMM* vector2, int hasREntry);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -98,8 +98,8 @@ class OPENMM_EXPORT ReferenceBondIxn { ...@@ -98,8 +98,8 @@ class OPENMM_EXPORT ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static RealOpenMM getAngleBetweenTwoVectors( RealOpenMM* vector1, RealOpenMM* vector2, static RealOpenMM getAngleBetweenTwoVectors(RealOpenMM* vector1, RealOpenMM* vector2,
RealOpenMM* outputDotProduct, int hasREntry ); RealOpenMM* outputDotProduct, int hasREntry);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -119,10 +119,10 @@ class OPENMM_EXPORT ReferenceBondIxn { ...@@ -119,10 +119,10 @@ class OPENMM_EXPORT ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static RealOpenMM getDihedralAngleBetweenThreeVectors( RealOpenMM* vector1, RealOpenMM* vector2, static RealOpenMM getDihedralAngleBetweenThreeVectors(RealOpenMM* vector1, RealOpenMM* vector2,
RealOpenMM* vector3, RealOpenMM** outputCrossProduct, RealOpenMM* vector3, RealOpenMM** outputCrossProduct,
RealOpenMM* cosineOfAngle, RealOpenMM* signVector, RealOpenMM* cosineOfAngle, RealOpenMM* signVector,
RealOpenMM* signOfAngle, int hasREntry ); RealOpenMM* signOfAngle, int hasREntry);
}; };
......
...@@ -50,7 +50,7 @@ class ReferenceBrownianDynamics : public ReferenceDynamics { ...@@ -50,7 +50,7 @@ class ReferenceBrownianDynamics : public ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceBrownianDynamics( int numberOfAtoms, RealOpenMM deltaT, RealOpenMM friction, RealOpenMM temperature ); ReferenceBrownianDynamics(int numberOfAtoms, RealOpenMM deltaT, RealOpenMM friction, RealOpenMM temperature);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -58,7 +58,7 @@ class ReferenceBrownianDynamics : public ReferenceDynamics { ...@@ -58,7 +58,7 @@ class ReferenceBrownianDynamics : public ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceBrownianDynamics( ); ~ReferenceBrownianDynamics();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -68,7 +68,7 @@ class ReferenceBrownianDynamics : public ReferenceDynamics { ...@@ -68,7 +68,7 @@ class ReferenceBrownianDynamics : public ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getFriction( void ) const; RealOpenMM getFriction() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
......
...@@ -69,22 +69,22 @@ public: ...@@ -69,22 +69,22 @@ public:
*/ */
ReferenceCCMAAlgorithm(int numberOfAtoms, int numberOfConstraints, const std::vector<std::pair<int, int> >& atomIndices, const std::vector<RealOpenMM>& distance, std::vector<RealOpenMM>& masses, std::vector<AngleInfo>& angles); ReferenceCCMAAlgorithm(int numberOfAtoms, int numberOfConstraints, const std::vector<std::pair<int, int> >& atomIndices, const std::vector<RealOpenMM>& distance, std::vector<RealOpenMM>& masses, std::vector<AngleInfo>& angles);
~ReferenceCCMAAlgorithm( ); ~ReferenceCCMAAlgorithm();
/** /**
* Get the number of constraints. * Get the number of constraints.
*/ */
int getNumberOfConstraints( void ) const; int getNumberOfConstraints() const;
/** /**
* Get the maximum number of iterations to perform. * Get the maximum number of iterations to perform.
*/ */
int getMaximumNumberOfIterations( void ) const; int getMaximumNumberOfIterations() const;
/** /**
* Set the maximum number of iterations to perform. * Set the maximum number of iterations to perform.
*/ */
void setMaximumNumberOfIterations( int maximumNumberOfIterations ); void setMaximumNumberOfIterations(int maximumNumberOfIterations);
/** /**
* Apply the constraint algorithm. * Apply the constraint algorithm.
......
...@@ -57,7 +57,7 @@ class ReferenceCustomAngleIxn : public ReferenceBondIxn { ...@@ -57,7 +57,7 @@ class ReferenceCustomAngleIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceCustomAngleIxn( ); ~ReferenceCustomAngleIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -71,7 +71,7 @@ class ReferenceCustomAngleIxn : public ReferenceBondIxn { ...@@ -71,7 +71,7 @@ class ReferenceCustomAngleIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateBondIxn( int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates, void calculateBondIxn(int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy) const; RealOpenMM* totalEnergy) const;
......
...@@ -58,7 +58,7 @@ class ReferenceCustomBondIxn : public ReferenceBondIxn { ...@@ -58,7 +58,7 @@ class ReferenceCustomBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceCustomBondIxn( ); ~ReferenceCustomBondIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -72,9 +72,9 @@ class ReferenceCustomBondIxn : public ReferenceBondIxn { ...@@ -72,9 +72,9 @@ class ReferenceCustomBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateBondIxn( int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates, void calculateBondIxn(int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy ) const; RealOpenMM* totalEnergy) const;
}; };
......
...@@ -65,7 +65,7 @@ class ReferenceCustomExternalIxn { ...@@ -65,7 +65,7 @@ class ReferenceCustomExternalIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceCustomExternalIxn( ); ~ReferenceCustomExternalIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -79,8 +79,8 @@ class ReferenceCustomExternalIxn { ...@@ -79,8 +79,8 @@ class ReferenceCustomExternalIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateForce( int atomIndex, std::vector<OpenMM::RealVec>& atomCoordinates, void calculateForce(int atomIndex, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* energy ) const; RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* energy) const;
}; };
......
...@@ -244,7 +244,7 @@ class ReferenceCustomGBIxn { ...@@ -244,7 +244,7 @@ class ReferenceCustomGBIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceCustomGBIxn( ); ~ReferenceCustomGBIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -255,7 +255,7 @@ class ReferenceCustomGBIxn { ...@@ -255,7 +255,7 @@ class ReferenceCustomGBIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors ); void setUseCutoff(RealOpenMM distance, const OpenMM::NeighborList& neighbors);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
......
...@@ -68,8 +68,8 @@ class ReferenceCustomNonbondedIxn { ...@@ -68,8 +68,8 @@ class ReferenceCustomNonbondedIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateOneIxn( int atom1, int atom2, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& forces, void calculateOneIxn(int atom1, int atom2, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ); RealOpenMM* energyByAtom, RealOpenMM* totalEnergy);
public: public:
...@@ -89,7 +89,7 @@ class ReferenceCustomNonbondedIxn { ...@@ -89,7 +89,7 @@ class ReferenceCustomNonbondedIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceCustomNonbondedIxn( ); ~ReferenceCustomNonbondedIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -100,7 +100,7 @@ class ReferenceCustomNonbondedIxn { ...@@ -100,7 +100,7 @@ class ReferenceCustomNonbondedIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setUseCutoff( RealOpenMM distance, const OpenMM::NeighborList& neighbors ); void setUseCutoff(RealOpenMM distance, const OpenMM::NeighborList& neighbors);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -121,7 +121,7 @@ class ReferenceCustomNonbondedIxn { ...@@ -121,7 +121,7 @@ class ReferenceCustomNonbondedIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setUseSwitchingFunction( RealOpenMM distance ); void setUseSwitchingFunction(RealOpenMM distance);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -152,10 +152,10 @@ class ReferenceCustomNonbondedIxn { ...@@ -152,10 +152,10 @@ class ReferenceCustomNonbondedIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculatePairIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, void calculatePairIxn(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, std::vector<std::set<int> >& exclusions, RealOpenMM** atomParameters, std::vector<std::set<int> >& exclusions,
RealOpenMM* fixedParameters, const std::map<std::string, double>& globalParameters, RealOpenMM* fixedParameters, const std::map<std::string, double>& globalParameters,
std::vector<OpenMM::RealVec>& forces, RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ); std::vector<OpenMM::RealVec>& forces, RealOpenMM* energyByAtom, RealOpenMM* totalEnergy);
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
......
...@@ -57,7 +57,7 @@ class ReferenceCustomTorsionIxn : public ReferenceBondIxn { ...@@ -57,7 +57,7 @@ class ReferenceCustomTorsionIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceCustomTorsionIxn( ); ~ReferenceCustomTorsionIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -71,9 +71,9 @@ class ReferenceCustomTorsionIxn : public ReferenceBondIxn { ...@@ -71,9 +71,9 @@ class ReferenceCustomTorsionIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateBondIxn( int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates, void calculateBondIxn(int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy ) const; RealOpenMM* totalEnergy) const;
}; };
......
...@@ -68,7 +68,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -68,7 +68,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceDynamics( int numberOfAtoms, RealOpenMM _deltaT, RealOpenMM temperature ); ReferenceDynamics(int numberOfAtoms, RealOpenMM _deltaT, RealOpenMM temperature);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -76,7 +76,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -76,7 +76,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
virtual ~ReferenceDynamics( ); virtual ~ReferenceDynamics();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -86,7 +86,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -86,7 +86,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int getNumberOfAtoms( void ) const; int getNumberOfAtoms() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -96,7 +96,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -96,7 +96,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int getTimeStep( void ) const; int getTimeStep() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -106,7 +106,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -106,7 +106,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int incrementTimeStep( void ); int incrementTimeStep();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -116,7 +116,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -116,7 +116,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getDeltaT( void ) const; RealOpenMM getDeltaT() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -124,7 +124,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -124,7 +124,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setDeltaT( RealOpenMM deltaT ); void setDeltaT(RealOpenMM deltaT);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -134,7 +134,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -134,7 +134,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM getTemperature( void ) const; RealOpenMM getTemperature() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -160,7 +160,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -160,7 +160,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceConstraintAlgorithm* getReferenceConstraintAlgorithm( void ) const; ReferenceConstraintAlgorithm* getReferenceConstraintAlgorithm() const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -170,7 +170,7 @@ class OPENMM_EXPORT ReferenceDynamics { ...@@ -170,7 +170,7 @@ class OPENMM_EXPORT ReferenceDynamics {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void setReferenceConstraintAlgorithm( ReferenceConstraintAlgorithm* referenceConstraint ); void setReferenceConstraintAlgorithm(ReferenceConstraintAlgorithm* referenceConstraint);
}; };
} // namespace OpenMM } // namespace OpenMM
......
...@@ -44,7 +44,7 @@ class OPENMM_EXPORT ReferenceForce { ...@@ -44,7 +44,7 @@ class OPENMM_EXPORT ReferenceForce {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceForce( ); ReferenceForce();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -52,7 +52,7 @@ class OPENMM_EXPORT ReferenceForce { ...@@ -52,7 +52,7 @@ class OPENMM_EXPORT ReferenceForce {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceForce( ); ~ReferenceForce();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -80,8 +80,8 @@ class OPENMM_EXPORT ReferenceForce { ...@@ -80,8 +80,8 @@ class OPENMM_EXPORT ReferenceForce {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static void getDeltaR( const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ, static void getDeltaR(const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ,
RealOpenMM* deltaR ); RealOpenMM* deltaR);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -95,8 +95,8 @@ class OPENMM_EXPORT ReferenceForce { ...@@ -95,8 +95,8 @@ class OPENMM_EXPORT ReferenceForce {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static void 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 ); const RealOpenMM* boxSize, RealOpenMM* deltaR);
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -110,8 +110,8 @@ class OPENMM_EXPORT ReferenceForce { ...@@ -110,8 +110,8 @@ class OPENMM_EXPORT ReferenceForce {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
static void getDeltaRPeriodic( const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ, static void getDeltaRPeriodic(const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ,
const OpenMM::RealVec* boxVectors, RealOpenMM* deltaR ); const OpenMM::RealVec* boxVectors, RealOpenMM* deltaR);
/** /**
* Get a pointer to the memory for setting a variable in a CompiledExpression. If the expression * Get a pointer to the memory for setting a variable in a CompiledExpression. If the expression
......
...@@ -41,7 +41,7 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn { ...@@ -41,7 +41,7 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceHarmonicBondIxn( ); ReferenceHarmonicBondIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -49,7 +49,7 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn { ...@@ -49,7 +49,7 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceHarmonicBondIxn( ); ~ReferenceHarmonicBondIxn();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -64,9 +64,9 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn { ...@@ -64,9 +64,9 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateBondIxn( int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates, void calculateBondIxn(int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy ) const; RealOpenMM* totalEnergy) const;
}; };
......
...@@ -40,7 +40,7 @@ class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn { ...@@ -40,7 +40,7 @@ class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceLJCoulomb14( ); ReferenceLJCoulomb14();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -48,7 +48,7 @@ class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn { ...@@ -48,7 +48,7 @@ class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
~ReferenceLJCoulomb14( ); ~ReferenceLJCoulomb14();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -62,9 +62,9 @@ class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn { ...@@ -62,9 +62,9 @@ class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void calculateBondIxn( int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates, void calculateBondIxn(int* atomIndices, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces, RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* totalEnergy ) const; RealOpenMM* totalEnergy) const;
}; };
......
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