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