Mods

platforms/brook/src/BrookBonded.cpp

@@ -224,6 +224,19 @@ int BrookBonded::isSetupCompleted( void ) const {
    return _setupCompleted;
 }
    
+/** 
+ * Set SetupCompleted flag
+ *
+ * @param  setupCompleted flag
+ *
+ * @return SetupCompleted flag
+ */
+          
+int BrookBonded::setupCompleted( int setupCompleted ){
+   _setupCompleted = setupCompleted;
+   return _setupCompleted;
+}
+   
 /** 
  * Return string showing if all inverse map streams are set
  *
@@ -1798,6 +1811,7 @@ void BrookBonded::computeForces( BrookStreamImpl& positionStream, BrookStreamImp
    static const int L_Stream                = 3;
 
    static const int PrintOn                 = 0;
+
    static const int MaxErrorMessages        = 2;
    static       int ErrorMessages           = 0;
 

platforms/brook/src/BrookBonded.h

@@ -266,6 +266,16 @@ class BrookBonded : public BrookCommon {
       
       int isSetupCompleted( void ) const;
    
+      /** 
+       * Set SetupCompleted flag
+       *
+       * @param SetupCompleted flag
+       *
+       * @return SetupCompleted flag
+       */
+      
+      int setupCompleted( int isSetupCompleted );
+   
    private:
    
       static const int NumberOfParameterStreams = 5;

platforms/brook/src/BrookCalcGBSAOBCForceKernel.cpp

@@ -128,6 +128,7 @@ void BrookCalcGBSAOBCForceKernel::initialize( const System& system, const GBSAOB
 // ---------------------------------------------------------------------------------------
 
    static const std::string methodName      = "BrookCalcGBSAOBCForceKernel::initialize";
+   const int PrintOn                        = 0;
 
 // ---------------------------------------------------------------------------------------
 
@@ -158,7 +159,7 @@ void BrookCalcGBSAOBCForceKernel::initialize( const System& system, const GBSAOB
    _openMMBrookInterface.setTriggerForceKernel( this );
    _openMMBrookInterface.setTriggerEnergyKernel( this );
 
-   if( log ){
+   if( log && PrintOn ){
       std::string contents = brookGbsa.getContentsString( ); 
       (void) fprintf( log, "%s brookGbsa::contents\n%s", methodName.c_str(), contents.c_str() );
       (void) fflush( log );

platforms/brook/src/OpenMMBrookInterface.cpp

@@ -252,6 +252,7 @@ BrookBondParameters* OpenMMBrookInterface::getHarmonicBondForceParameters( void
  */
 
 int OpenMMBrookInterface::setHarmonicBondForceParameters( BrookBondParameters* brookBondParameters ){
+   _brookBonded.setupCompleted( 0 );
    return _setBondParameters( HarmonicBondIndex, brookBondParameters );
 }
 
@@ -276,6 +277,7 @@ BrookBondParameters* OpenMMBrookInterface::getHarmonicAngleForceParameters( void
  */
 
 int OpenMMBrookInterface::setHarmonicAngleForceParameters( BrookBondParameters* brookBondParameters ){
+   _brookBonded.setupCompleted( 0 );
    return _setBondParameters( HarmonicAngleIndex, brookBondParameters );
 }
 
@@ -300,6 +302,7 @@ BrookBondParameters* OpenMMBrookInterface::getPeriodicTorsionForceParameters( vo
  */
 
 int OpenMMBrookInterface::setPeriodicTorsionForceParameters( BrookBondParameters* brookBondParameters ){
+   _brookBonded.setupCompleted( 0 );
    return _setBondParameters( PeriodicTorsionForceIndex, brookBondParameters );
 }
 
@@ -324,6 +327,7 @@ BrookBondParameters* OpenMMBrookInterface::getRBTorsionForceParameters( void ) c
  */
 
 int OpenMMBrookInterface::setRBTorsionForceParameters( BrookBondParameters* brookBondParameters ){
+   _brookBonded.setupCompleted( 0 );
    return _setBondParameters( RbTorsionForceIndex, brookBondParameters );
 }
 
@@ -348,6 +352,7 @@ BrookBondParameters* OpenMMBrookInterface::getNonBonded14ForceParameters( void )
  */
 
 int OpenMMBrookInterface::setNonBonded14ForceParameters( BrookBondParameters* brookBondParameters ){
+   _brookBonded.setupCompleted( 0 );
    return _setBondParameters( LJ14Index, brookBondParameters );
 }
 

platforms/brook/src/gpu/kforce_CDLJ.br

@@ -927,6 +927,15 @@ fl = float3( ddphi, 0.0f, 0.0f );
       fi_pair   = fs * ril;
       fi       += fi_pair;
       fl       -= fi_pair;
+//fi = float3( charge, parm4.z, parm4.w );
+//fj = float3( 1.0f, 2.f, 3.0f );
+/*
+   } else {
+      fi = float3( 0.0f, 0.f, 0.0f );
+      fj = float3( 0.0f, 0.f, 0.0f );
+      fk = float3( 0.0f, 0.f, 0.0f );
+      fl = float3( 0.0f, 0.f, 0.0f );
+*/
    }
 
 }