"vscode:/vscode.git/clone" did not exist on "bf32de7a778f88da7fbe1b2bc9c5e916dbfe6d85"
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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