Mods to get Free energy plugin libs to compile on Windows; still problem w/...

Mods to get Free energy plugin libs to compile on Windows; still problem w/ kCalculateLocalSoftcoreForces.cu
and hence OpenMMFreeEnergyCuda lib

plugins/freeEnergy/platforms/reference/src/SimTKReference/ReferenceFreeEnergyLJCoulombSoftcoreIxn.cpp

@@ -242,8 +242,8 @@ int ReferenceFreeEnergyLJCoulombSoftcoreIxn::calculateEwaldIxn( int numberOfAtom
                                                                  RealOpenMM** atomParameters, int** exclusions,
                                                                  RealOpenMM* fixedParameters, RealOpenMM** forces,
                                                                  RealOpenMM* energyByAtom, RealOpenMM* totalEnergy) const {
-
     #include "../SimTKUtilities/RealTypeSimTk.h"
+#if 0
     typedef std::complex<RealOpenMM> d_complex;
 
     static const RealOpenMM epsilon     =  1.0;
@@ -523,6 +523,7 @@ int ReferenceFreeEnergyLJCoulombSoftcoreIxn::calculateEwaldIxn( int numberOfAtom
 
    // ***********************************************************************
 
+#endif
    return ReferenceForce::DefaultReturn;
 }
 
@@ -552,7 +553,7 @@ int ReferenceFreeEnergyLJCoulombSoftcoreIxn::calculatePMEIxn( int numberOfAtoms,
                                                               RealOpenMM* energyByAtom, RealOpenMM* totalEnergy) const {
 
 
-
+#if 0
     RealOpenMM SQRT_PI = sqrt(PI);
     static const RealOpenMM one         =  1.0;
 
@@ -653,7 +654,7 @@ int ReferenceFreeEnergyLJCoulombSoftcoreIxn::calculatePMEIxn( int numberOfAtoms,
 
 // ***********************************************************************
 
-
+#endif
    return ReferenceForce::DefaultReturn;
 }
 
@@ -877,7 +878,7 @@ int ReferenceFreeEnergyLJCoulombSoftcoreIxn::calculateOneIxn( int ii, int jj, Re
           message << "]";
        }
 
-       SimTKOpenMMLog::printMessage( message );
+       //SimTKOpenMMLog::printMessage( message );
     }
     return ReferenceForce::DefaultReturn;
   }

plugins/freeEnergy/platforms/reference/src/gbsa/CpuGBVISoftcore.cpp

@@ -120,7 +120,7 @@ GBVISoftcoreParameters* CpuGBVISoftcore::getGBVISoftcoreParameters( void ) const
 
    @param GBVISoftcoreParameters reference
 
-   @return SimTKOpenMMCommon::DefaultReturn;
+   @return 0;
 
    --------------------------------------------------------------------------------------- */
 
@@ -133,7 +133,7 @@ int CpuGBVISoftcore::setGBVISoftcoreParameters( GBVISoftcoreParameters* gbviPara
    // ---------------------------------------------------------------------------------------
 
    _gbviParameters = gbviParameters;
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -219,7 +219,7 @@ int CpuGBVISoftcore::quinticSpline( RealOpenMM x, RealOpenMM rl, RealOpenMM ru,
    *outValue               = one + ratio3*(minusTen + fifteen*ratio + minusSix*ratio2);
    *outDerivative          = ratio2*(minusThirty + sixty*ratio + minusThirty*ratio2)/denominator;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -410,7 +410,7 @@ if( atomI == 0 || atomI == 1 ){
 
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -717,7 +717,7 @@ RealOpenMM e3 = -partialChargeI2*partialCharges[atomJ]*Sgb( t )/deltaR[Reference
    @param partialCharges      partial charges
    @param forces              forces
 
-   @return SimTKOpenMMCommon::DefaultReturn;
+   @return 0;
 
    --------------------------------------------------------------------------------------- */
 
@@ -1092,7 +1092,7 @@ if( atomI == 0 ){
    delete[] forces;
    delete[] block;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -1212,7 +1212,7 @@ int CpuGBVISoftcore::writeBornEnergyForces( RealOpenMM** atomCoordinates,
    (void) fclose( implicitSolventResultsFile );
 
 */
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -1343,7 +1343,7 @@ int CpuGBVISoftcore::writeForceLoop( int numberOfAtoms, const IntVector& chunkSi
    @param partialCharges      partial charges
    @param forces              forces
 
-   @return SimTKOpenMMCommon::DefaultReturn;
+   @return 0;
 
    The array bornRadii is also updated and the obcEnergy
 
@@ -1356,7 +1356,7 @@ int CpuGBVISoftcore::computeBornEnergyForces( RealOpenMM* bornRadii, RealOpenMM*
 
    // static const char* methodName = "\nCpuGBVISoftcore::computeBornEnergyForcesPrint";
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 

plugins/freeEnergy/platforms/reference/src/gbsa/CpuObcSoftcore.cpp

@@ -25,7 +25,7 @@
 #include <string.h>
 #include <sstream>
 
-#include "../SimTKUtilities/SimTKOpenMMCommon.h"
+//#include "../SimTKUtilities/SimTKOpenMMCommon.h"
 #include "../SimTKUtilities/SimTKOpenMMLog.h"
 #include "../SimTKUtilities/SimTKOpenMMUtilities.h"
 #include "CpuObcSoftcore.h"
@@ -134,7 +134,7 @@ int CpuObcSoftcore::setObcSoftcoreParameters(  ObcSoftcoreParameters* obcSoftcor
    // ---------------------------------------------------------------------------------------
 
    _obcSoftcoreParameters = obcSoftcoreParameters;
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -341,7 +341,7 @@ if( logFile ){
 }
 #endif
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -355,7 +355,7 @@ if( logFile ){
    @param energy                    energy (output): value is incremented from input value 
    @param forces                    forces: values are incremented from input values
 
-   @return SimTKOpenMMCommon::DefaultReturn
+   @return 0
 
    --------------------------------------------------------------------------------------- */
 
@@ -406,7 +406,7 @@ int CpuObcSoftcore::computeAceNonPolarForce( const ObcSoftcoreParameters* obcSof
       }
    }
 
-   return SimTKOpenMMCommon::DefaultReturn; 
+   return 0;
 
 }
 
@@ -420,7 +420,7 @@ int CpuObcSoftcore::computeAceNonPolarForce( const ObcSoftcoreParameters* obcSof
    @param partialCharges      partial charges
    @param forces              forces
 
-   @return SimTKOpenMMCommon::DefaultReturn;
+   @return 0
 
    The array bornRadii is also updated and the obcEnergy
 
@@ -736,7 +736,7 @@ int CpuObcSoftcore::computeBornEnergyForces( RealOpenMM* bornRadii, RealOpenMM**
 	free( (char*) block );
 	free( (char*) forces );
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -773,15 +773,15 @@ std::string CpuObcSoftcore::getStateString( const char* title ) const {
    @param forces              forces
    @param resultsFileName     output file name
 
-   @return SimTKOpenMMCommon::DefaultReturn unless
+   @return 0 unless
            file cannot be opened
-           in which case return SimTKOpenMMCommon::ErrorReturn
+           in which case return -1
 
    --------------------------------------------------------------------------------------- */
 
 int CpuObcSoftcore::writeBornEnergyForces( RealOpenMM** atomCoordinates,
-                                   const RealOpenMM* partialCharges, RealOpenMM** forces,
-                                   const std::string& resultsFileName ) const {
+                                           const RealOpenMM* partialCharges, RealOpenMM** forces,
+                                           const std::string& resultsFileName ) const {
 
    // ---------------------------------------------------------------------------------------
 
@@ -819,13 +819,15 @@ int CpuObcSoftcore::writeBornEnergyForces( RealOpenMM** atomCoordinates,
       std::stringstream message;
       message << methodName;
       message << " Opened file=<" << resultsFileName << ">.";
-      SimTKOpenMMLog::printMessage( message );
+      //SimTKOpenMMLog::printMessage( message );
+      (void) fprintf( stderr, "%s", message.str().c_str() );
    } else {
       std::stringstream message;
       message << methodName;
       message << "  could not open file=<" << resultsFileName << "> -- abort output.";
-      SimTKOpenMMLog::printMessage( message );
-      return SimTKOpenMMCommon::ErrorReturn;
+      //SimTKOpenMMLog::printMessage( message );
+      (void) fprintf( stderr, "%s", message.str().c_str() );
+      return -1;
    }
 
    // header
@@ -855,7 +857,7 @@ int CpuObcSoftcore::writeBornEnergyForces( RealOpenMM** atomCoordinates,
    }
    (void) fclose( implicitSolventResultsFile );
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -868,9 +870,9 @@ int CpuObcSoftcore::writeBornEnergyForces( RealOpenMM** atomCoordinates,
    @param bornForce           Born force prefactor
    @param outputFileName      output file name
 
-   @return SimTKOpenMMCommon::DefaultReturn unless
+   @return 0 unless
            file cannot be opened
-           in which case return SimTKOpenMMCommon::ErrorReturn
+           in which case return -1
 
    --------------------------------------------------------------------------------------- */
 
@@ -923,9 +925,9 @@ int CpuObcSoftcore::writeForceLoop1( int numberOfAtoms, RealOpenMM** forces, con
    --------------------------------------------------------------------------------------- */
 
 int CpuObcSoftcore::writeForceLoop( int numberOfAtoms, const IntVector& chunkSizes,
-                            const RealOpenMMPtrPtrVector& realRealOpenMMVector, 
-                            const RealOpenMMPtrVector& realVector,
-                            const std::string& outputFileName ){
+                                    const RealOpenMMPtrPtrVector& realRealOpenMMVector, 
+                                    const RealOpenMMPtrVector& realVector,
+                                    const std::string& outputFileName ){
 
    // ---------------------------------------------------------------------------------------
 
@@ -1399,6 +1401,6 @@ if( logFile && atomI >= 0 ){
       (void) fclose( logFile );
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }

plugins/freeEnergy/platforms/reference/src/gbsa/GBVISoftcoreParameters.cpp

@@ -200,7 +200,7 @@ int GBVISoftcoreParameters::setQuinticLowerLimitFactor( RealOpenMM quinticLowerL
    // ---------------------------------------------------------------------------------------
 
    _quinticLowerLimitFactor = quinticLowerLimitFactor;
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -242,7 +242,7 @@ int GBVISoftcoreParameters::setQuinticUpperBornRadiusLimit( RealOpenMM quinticUp
 
    _quinticUpperBornRadiusLimit  = quinticUpperBornRadiusLimit;
    _quinticUpperSplineLimit      = POW( _quinticUpperBornRadiusLimit, static_cast<RealOpenMM>(-3.0) ); 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -374,7 +374,7 @@ int GBVISoftcoreParameters::setOwnScaledRadii( int ownScaledRadii ){
 
    _ownScaledRadii = ownScaledRadii;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -402,7 +402,7 @@ int GBVISoftcoreParameters::setScaledRadii( RealOpenMM* scaledRadii ){
 
    _scaledRadii = scaledRadii;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -434,7 +434,7 @@ int GBVISoftcoreParameters::setScaledRadii( float* scaledRadii ){
       _scaledRadii[ii] = (RealOpenMM) scaledRadii[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -467,7 +467,7 @@ int GBVISoftcoreParameters::setScaledRadii( const RealOpenMMVector& scaledRadii
       _scaledRadii[ii] = scaledRadii[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -517,7 +517,7 @@ int GBVISoftcoreParameters::setOwnGammaParameters( int ownGammaParameters ){
 
    _ownGammaParameters = ownGammaParameters;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -545,7 +545,7 @@ int GBVISoftcoreParameters::setGammaParameters( RealOpenMM* gammas ){
 
    _gammaParameters = gammas;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -577,7 +577,7 @@ int GBVISoftcoreParameters::setGammaParameters( float* gammas ){
       _gammaParameters[ii] = (RealOpenMM) gammas[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -611,7 +611,7 @@ int GBVISoftcoreParameters::setGammaParameters( const RealOpenMMVector& gammas )
       _gammaParameters[ii] = gammas[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -661,7 +661,7 @@ int GBVISoftcoreParameters::setOwnBornRadiusScaleFactors( int ownBornRadiusScale
 
    _ownBornRadiusScaleFactors = ownBornRadiusScaleFactorsParameters;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -689,7 +689,7 @@ int GBVISoftcoreParameters::setBornRadiusScaleFactors( RealOpenMM* bornRadiusSca
 
    _bornRadiusScaleFactors = bornRadiusScaleFactors;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -721,7 +721,7 @@ int GBVISoftcoreParameters::setBornRadiusScaleFactors( float* bornRadiusScaleFac
       _bornRadiusScaleFactors[ii] = (RealOpenMM) bornRadiusScaleFactorss[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -755,7 +755,7 @@ int GBVISoftcoreParameters::setBornRadiusScaleFactors( const RealOpenMMVector& b
       _bornRadiusScaleFactors[ii] = bornRadiusScaleFactors[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -835,7 +835,7 @@ int GBVISoftcoreParameters::isNotReady( void ) const {
 
    if( errors ){
       message << std::endl;
-      SimTKOpenMMLog::printMessage( message );
+      (void) fprintf( stderr, "%s", message.str().c_str() );
    }
 
    errors += isReady;
@@ -857,7 +857,7 @@ int GBVISoftcoreParameters::setUseCutoff( RealOpenMM distance ) {
 
     cutoff = true;
     cutoffDistance = distance;
-    return SimTKOpenMMCommon::DefaultReturn;
+    return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -902,7 +902,7 @@ int GBVISoftcoreParameters::setPeriodic( RealOpenMM* boxSize ) {
     periodicBoxSize[0] = boxSize[0];
     periodicBoxSize[1] = boxSize[1];
     periodicBoxSize[2] = boxSize[2];
-    return SimTKOpenMMCommon::DefaultReturn;
+    return 0;
 }
 
 /**---------------------------------------------------------------------------------------

plugins/freeEnergy/platforms/reference/src/gbsa/ObcSoftcoreParameters.cpp

@@ -219,7 +219,7 @@ int ObcSoftcoreParameters::setObcTypeParameters( ObcSoftcoreParameters::ObcType
    }
    _obcType = obcType;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -410,7 +410,7 @@ int ObcSoftcoreParameters::setOwnScaleFactors( int ownScaledRadiusFactors ){
 
    _ownScaledRadiusFactors = ownScaledRadiusFactors;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -438,7 +438,7 @@ int ObcSoftcoreParameters::setScaledRadiusFactors( RealOpenMM* scaledRadiusFacto
 
    _scaledRadiusFactors = scaledRadiusFactors;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -470,7 +470,7 @@ int ObcSoftcoreParameters::setScaledRadiusFactors( float* scaledRadiusFactors ){
       _scaledRadiusFactors[ii] = (RealOpenMM) scaledRadiusFactors[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -503,7 +503,7 @@ int ObcSoftcoreParameters::setScaledRadiusFactors( const RealOpenMMVector& scale
       _scaledRadiusFactors[ii] = scaledRadiusFactors[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -659,7 +659,7 @@ int ObcSoftcoreParameters::isNotReady( void ) const {
 
    if( errors ){
       message << std::endl;
-      SimTKOpenMMLog::printMessage( message );
+      (void) fprintf( stderr, "%s", message.str().c_str() );
    }
 
    errors += isReady;
@@ -681,7 +681,7 @@ int ObcSoftcoreParameters::setUseCutoff( RealOpenMM distance ) {
 
     cutoff = true;
     cutoffDistance = distance;
-    return SimTKOpenMMCommon::DefaultReturn;
+    return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -726,7 +726,7 @@ int ObcSoftcoreParameters::setPeriodic( RealOpenMM* boxSize ) {
     periodicBoxSize[0] = boxSize[0];
     periodicBoxSize[1] = boxSize[1];
     periodicBoxSize[2] = boxSize[2];
-    return SimTKOpenMMCommon::DefaultReturn;
+    return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -796,7 +796,7 @@ int ObcSoftcoreParameters::setOwnNonPolarScaleFactors( int ownNonPolarScaleFacto
 
    _ownNonPolarScaleFactors = ownNonPolarScaleFactors;
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }
 
 /**---------------------------------------------------------------------------------------
@@ -827,7 +827,7 @@ int ObcSoftcoreParameters::setNonPolarScaleFactors( const RealOpenMMVector& nonP
       _nonPolarScaleFactors[ii] = nonPolarScaleFactors[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -859,7 +859,7 @@ int ObcSoftcoreParameters::setNonPolarScaleFactors( float* nonPolarScaleFactors
       _nonPolarScaleFactors[ii] = (RealOpenMM) nonPolarScaleFactors[ii];
    }
 
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 
 }
 
@@ -884,6 +884,6 @@ int ObcSoftcoreParameters::setNonPolarPrefactor( RealOpenMM nonPolarPreFactor ){
    // ---------------------------------------------------------------------------------------
 
    _nonPolarPreFactor = nonPolarPreFactor;
-   return SimTKOpenMMCommon::DefaultReturn;
+   return 0;
 }