Commit 8086b201 authored by Peter Eastman's avatar Peter Eastman
Browse files

Further cleanup to reference platform - mostly deleting lots of unnecessary "default return" values

parent 51475608
...@@ -70,18 +70,6 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters { ...@@ -70,18 +70,6 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
RealOpenMM periodicBoxSize[3]; RealOpenMM periodicBoxSize[3];
RealOpenMM cutoffDistance; RealOpenMM cutoffDistance;
/**---------------------------------------------------------------------------------------
Set solvent dielectric (Simbios)
@param dielectricOffset solvent dielectric
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int setDielectricOffset( RealOpenMM dielectricOffset );
public: public:
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -118,11 +106,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters { ...@@ -118,11 +106,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param obcType OBC type (ObcTypeI or ObcTypeII -- Eq. 7 or 8) @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 { ...@@ -182,11 +168,11 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int setScaledRadiusFactors( RealOpenMM* scaledRadiusFactors ); void setScaledRadiusFactors( RealOpenMM* scaledRadiusFactors );
#if RealOpenMMType == 0 #if RealOpenMMType == 0
int setScaledRadiusFactors( float* scaledRadiusFactors ); void setScaledRadiusFactors( float* scaledRadiusFactors );
#endif #endif
int setScaledRadiusFactors( const RealOpenMMVector& scaledRadiusFactors ); void setScaledRadiusFactors( const RealOpenMMVector& scaledRadiusFactors );
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -194,35 +180,10 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters { ...@@ -194,35 +180,10 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param ownScaledRadiusFactors flag indicating whether scale factors @param ownScaledRadiusFactors flag indicating whether scale factors
array should be deleted array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int setOwnScaleFactors( int ownScaledRadiusFactors ); void 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 );
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -240,11 +201,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters { ...@@ -240,11 +201,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param atomicRadii array of atomic radii @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 { ...@@ -252,11 +211,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param atomicRadii vector of atomic radii @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 { ...@@ -289,11 +246,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param distance the cutoff distance @param distance the cutoff distance
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int setUseCutoff( RealOpenMM distance ); void setUseCutoff( RealOpenMM distance );
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -319,11 +274,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters { ...@@ -319,11 +274,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param boxSize the X, Y, and Z widths of the periodic box @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 { ...@@ -348,11 +301,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param ownNonPolarScaleFactors flag indicating whether scale factors @param ownNonPolarScaleFactors flag indicating whether scale factors
array should be deleted array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int setOwnNonPolarScaleFactors( int ownNonPolarScaleFactors ); void setOwnNonPolarScaleFactors( int ownNonPolarScaleFactors );
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -371,11 +322,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters { ...@@ -371,11 +322,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param nonPolarScaleFactors nonpolar scale factors @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 { ...@@ -383,11 +332,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param nonPolarPrefactor solute dielectric @param nonPolarPrefactor solute dielectric
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
int setNonPolarPrefactor( RealOpenMM nonPolarPrefactor ); void setNonPolarPrefactor( RealOpenMM nonPolarPrefactor );
}; };
......
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