Commit b9615e47 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Removed fprintf references

parent a4d0fec5
...@@ -166,6 +166,7 @@ void AmoebaReferenceMultipoleForce::loadArrayFromVector( unsigned int particleI, ...@@ -166,6 +166,7 @@ void AmoebaReferenceMultipoleForce::loadArrayFromVector( unsigned int particleI,
void AmoebaReferenceMultipoleForce::logRealOpenMMVectors( const std::string& header, const VectorOfRealOpenMMVectors& printVector, void AmoebaReferenceMultipoleForce::logRealOpenMMVectors( const std::string& header, const VectorOfRealOpenMMVectors& printVector,
FILE* log, unsigned int itemsPerVector, int maxPrint ) const { FILE* log, unsigned int itemsPerVector, int maxPrint ) const {
#ifdef AMOEBA_DEBUG
if( log ){ if( log ){
(void) fprintf( log, "%s", header.c_str() ); (void) fprintf( log, "%s", header.c_str() );
for( unsigned int ii = 0; ii < printVector[0].size()/itemsPerVector; ii++ ){ for( unsigned int ii = 0; ii < printVector[0].size()/itemsPerVector; ii++ ){
...@@ -184,11 +185,13 @@ void AmoebaReferenceMultipoleForce::logRealOpenMMVectors( const std::string& hea ...@@ -184,11 +185,13 @@ void AmoebaReferenceMultipoleForce::logRealOpenMMVectors( const std::string& hea
(void) fprintf( log, "\n" ); (void) fprintf( log, "\n" );
} }
} }
#endif
} }
void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header, const std::vector<MultipoleParticleData>& particleData, void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header, const std::vector<MultipoleParticleData>& particleData,
unsigned int printFlag, FILE* log, unsigned int maxPrint ) const { unsigned int printFlag, FILE* log, unsigned int maxPrint ) const {
#ifdef AMOEBA_DEBUG
(void) fprintf( log, "%s", header.c_str() ); (void) fprintf( log, "%s", header.c_str() );
for( unsigned int ii = 0; ii < particleData.size(); ii++ ){ for( unsigned int ii = 0; ii < particleData.size(); ii++ ){
...@@ -222,6 +225,7 @@ void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header, ...@@ -222,6 +225,7 @@ void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header,
ii = particleData.size() - maxPrint; ii = particleData.size() - maxPrint;
} }
} }
#endif
} }
/* /*
...@@ -229,6 +233,7 @@ void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header, ...@@ -229,6 +233,7 @@ void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header,
*/ */
void AmoebaReferenceMultipoleForce::showScaleMapForParticle( unsigned int particleI, FILE* log ) const { void AmoebaReferenceMultipoleForce::showScaleMapForParticle( unsigned int particleI, FILE* log ) const {
#ifdef AMOEBA_DEBUG
(void) fprintf( log, "Scale map particle %5u maxIndex=%u\n", particleI, _maxScaleIndex[particleI] ); (void) fprintf( log, "Scale map particle %5u maxIndex=%u\n", particleI, _maxScaleIndex[particleI] );
std::string scaleNames[LAST_SCALE_TYPE_INDEX] = { "D", "P", "M" }; std::string scaleNames[LAST_SCALE_TYPE_INDEX] = { "D", "P", "M" };
...@@ -244,6 +249,7 @@ void AmoebaReferenceMultipoleForce::showScaleMapForParticle( unsigned int partic ...@@ -244,6 +249,7 @@ void AmoebaReferenceMultipoleForce::showScaleMapForParticle( unsigned int partic
} }
(void) fprintf( log, "\n" ); (void) fprintf( log, "\n" );
(void) fflush( log ); (void) fflush( log );
#endif
} }
void AmoebaReferenceMultipoleForce::setupScaleMaps( const std::vector< std::vector< std::vector<int> > >& multipoleParticleCovalentInfo ){ void AmoebaReferenceMultipoleForce::setupScaleMaps( const std::vector< std::vector< std::vector<int> > >& multipoleParticleCovalentInfo ){
...@@ -1932,6 +1938,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v ...@@ -1932,6 +1938,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
torques[ii] = Vec3( zero, zero, zero ); torques[ii] = Vec3( zero, zero, zero );
} }
#ifdef AMOEBA_DEBUG
if( debug ){ if( debug ){
if( log ){ if( log ){
(void) fprintf( log, "\n%s Zeroing forces\n", methodName.c_str() ); (void) fprintf( log, "\n%s Zeroing forces\n", methodName.c_str() );
...@@ -1942,6 +1949,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v ...@@ -1942,6 +1949,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
forces[ii][2] = zero; forces[ii][2] = zero;
} }
} }
#endif
RealOpenMM energy = zero; RealOpenMM energy = zero;
RealOpenMM scaleFactors[LAST_SCALE_TYPE_INDEX]; RealOpenMM scaleFactors[LAST_SCALE_TYPE_INDEX];
...@@ -1970,6 +1978,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v ...@@ -1970,6 +1978,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
// diagnostics // diagnostics
#ifdef AMOEBA_DEBUG
if( debug && log ){ if( debug && log ){
RealOpenMM conversion = 1.0/4.184; RealOpenMM conversion = 1.0/4.184;
RealOpenMM torqueConversion = conversion; RealOpenMM torqueConversion = conversion;
...@@ -1985,6 +1994,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v ...@@ -1985,6 +1994,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
} }
} }
} }
#endif
// map torques to forces // map torques to forces
...@@ -1997,6 +2007,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v ...@@ -1997,6 +2007,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
// diagnostics // diagnostics
#ifdef AMOEBA_DEBUG
if( debug && log ){ if( debug && log ){
RealOpenMM conversion = 1.0/4.184; RealOpenMM conversion = 1.0/4.184;
RealOpenMM torqueConversion = conversion; RealOpenMM torqueConversion = conversion;
...@@ -2011,6 +2022,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v ...@@ -2011,6 +2022,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
} }
} }
} }
#endif
return energy; return energy;
} }
......
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