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

parent 51475608
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Showing with 12 additions and 65 deletions
plugins/freeEnergy/platforms/reference/src/gbsa/ObcSoftcoreParameters.h
View file @ 8086b201
......@@ -70,18 +70,6 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
RealOpenMM periodicBoxSize[3];
RealOpenMM cutoffDistance;
/**---------------------------------------------------------------------------------------
Set solvent dielectric (Simbios)
@param dielectricOffset solvent dielectric
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setDielectricOffset( RealOpenMM dielectricOffset );
public:
/**---------------------------------------------------------------------------------------
......@@ -118,11 +106,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param obcType OBC type (ObcTypeI or ObcTypeII -- Eq. 7 or 8)
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setObcTypeParameters( ObcSoftcoreParameters::ObcType obcType );
void setObcTypeParameters( ObcSoftcoreParameters::ObcType obcType );
/**---------------------------------------------------------------------------------------
......@@ -182,11 +168,11 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
--------------------------------------------------------------------------------------- */
int setScaledRadiusFactors( RealOpenMM* scaledRadiusFactors );
void setScaledRadiusFactors( RealOpenMM* scaledRadiusFactors );
#if RealOpenMMType == 0
int setScaledRadiusFactors( float* scaledRadiusFactors );
void setScaledRadiusFactors( float* scaledRadiusFactors );
#endif
int setScaledRadiusFactors( const RealOpenMMVector& scaledRadiusFactors );
void setScaledRadiusFactors( const RealOpenMMVector& scaledRadiusFactors );
/**---------------------------------------------------------------------------------------
......@@ -195,34 +181,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param ownScaledRadiusFactors flag indicating whether scale factors
array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setOwnScaleFactors( int ownScaledRadiusFactors );
/**---------------------------------------------------------------------------------------
Assign standard radii for GB/SA methods other than ACE;
taken from Macromodel and OPLS-AA, except for hydrogens (Simbios)
Logic based on logic in Tinker's ksolv.f
Currently only works for standard amino acid atoms
If invalid atom name is encountered, a message is printed to log file and the
radius for that atom is set to 1.0f
@param numberOfAtoms number of atoms
@param atomNames array of atom names from GMX top data struct
@param radii array to store Macromodel radii for each atom
@param log if set, then print error messages to log file
@return SimTKOpenMMCommon::DefaultReturn always
--------------------------------------------------------------------------------------- */
int getMacroModelAtomicRadii( int numberOfAtoms,
char*** atomNames, RealOpenMM* radii, FILE* log );
void setOwnScaleFactors( int ownScaledRadiusFactors );
/**---------------------------------------------------------------------------------------
......@@ -240,11 +201,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param atomicRadii array of atomic radii
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setAtomicRadii( RealOpenMM* atomicRadii );
void setAtomicRadii( RealOpenMM* atomicRadii );
/**---------------------------------------------------------------------------------------
......@@ -252,11 +211,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param atomicRadii vector of atomic radii
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setAtomicRadii( const RealOpenMMVector& atomicRadii );
void setAtomicRadii( const RealOpenMMVector& atomicRadii );
/**---------------------------------------------------------------------------------------
......@@ -289,11 +246,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param distance the cutoff distance
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setUseCutoff( RealOpenMM distance );
void setUseCutoff( RealOpenMM distance );
/**---------------------------------------------------------------------------------------
......@@ -319,11 +274,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param boxSize the X, Y, and Z widths of the periodic box
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setPeriodic( RealOpenMM* boxSize );
void setPeriodic( RealOpenMM* boxSize );
/**---------------------------------------------------------------------------------------
......@@ -348,11 +301,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param ownNonPolarScaleFactors flag indicating whether scale factors
array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setOwnNonPolarScaleFactors( int ownNonPolarScaleFactors );
void setOwnNonPolarScaleFactors( int ownNonPolarScaleFactors );
/**---------------------------------------------------------------------------------------
......@@ -371,11 +322,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param nonPolarScaleFactors nonpolar scale factors
@return array
--------------------------------------------------------------------------------------- */
int setNonPolarScaleFactors( const RealOpenMMVector& nonPolarScaleFactors );
void setNonPolarScaleFactors( const RealOpenMMVector& nonPolarScaleFactors );
/**---------------------------------------------------------------------------------------
......@@ -383,11 +332,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param nonPolarPrefactor solute dielectric
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setNonPolarPrefactor( RealOpenMM nonPolarPrefactor );
void setNonPolarPrefactor( RealOpenMM nonPolarPrefactor );
};
......
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