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Commit 6186c067 authored by Peter Eastman's avatar Peter Eastman
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Fixed compiler warnings

parent cd418100
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Showing with 431 additions and 431 deletions
platforms/reference/src/SimTKReference/ReferenceCustomBondIxn.cpp
View file @ 6186c067
...@@ -116,7 +116,7 @@ int ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices, ...@@ -116,7 +116,7 @@ int ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices,
int atomBIndex = atomIndices[1]; int atomBIndex = atomIndices[1];
ReferenceForce::getDeltaR( atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], deltaR ); ReferenceForce::getDeltaR( atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], deltaR );
variables["r"] = deltaR[ReferenceForce::RIndex]; variables["r"] = deltaR[ReferenceForce::RIndex];
RealOpenMM dEdR = forceExpression.evaluate(variables); RealOpenMM dEdR = (RealOpenMM) forceExpression.evaluate(variables);
dEdR = deltaR[ReferenceForce::RIndex] > zero ? (dEdR/deltaR[ReferenceForce::RIndex]) : zero; dEdR = deltaR[ReferenceForce::RIndex] > zero ? (dEdR/deltaR[ReferenceForce::RIndex]) : zero;
forces[atomAIndex][0] += dEdR*deltaR[ReferenceForce::XIndex]; forces[atomAIndex][0] += dEdR*deltaR[ReferenceForce::XIndex];
...@@ -127,7 +127,7 @@ int ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices, ...@@ -127,7 +127,7 @@ int ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices,
forces[atomBIndex][1] -= dEdR*deltaR[ReferenceForce::YIndex]; forces[atomBIndex][1] -= dEdR*deltaR[ReferenceForce::YIndex];
forces[atomBIndex][2] -= dEdR*deltaR[ReferenceForce::ZIndex]; forces[atomBIndex][2] -= dEdR*deltaR[ReferenceForce::ZIndex];
RealOpenMM energy = energyExpression.evaluate(variables); RealOpenMM energy = (RealOpenMM) energyExpression.evaluate(variables);
updateEnergy( energy, energiesByBond, twoI, atomIndices, energiesByAtom ); updateEnergy( energy, energiesByBond, twoI, atomIndices, energiesByAtom );
return ReferenceForce::DefaultReturn; return ReferenceForce::DefaultReturn;
......
platforms/reference/src/SimTKReference/ReferenceCustomExternalIxn.cpp
View file @ 6186c067
...@@ -106,11 +106,11 @@ int ReferenceCustomExternalIxn::calculateForce( int atomIndex, ...@@ -106,11 +106,11 @@ int ReferenceCustomExternalIxn::calculateForce( int atomIndex,
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
forces[atomIndex][0] -= forceExpressionX.evaluate(variables); forces[atomIndex][0] -= (RealOpenMM) forceExpressionX.evaluate(variables);
forces[atomIndex][1] -= forceExpressionY.evaluate(variables); forces[atomIndex][1] -= (RealOpenMM) forceExpressionY.evaluate(variables);
forces[atomIndex][2] -= forceExpressionZ.evaluate(variables); forces[atomIndex][2] -= (RealOpenMM) forceExpressionZ.evaluate(variables);
if (energy != NULL) if (energy != NULL)
*energy += energyExpression.evaluate(variables); *energy += (RealOpenMM) energyExpression.evaluate(variables);
return ReferenceForce::DefaultReturn; return ReferenceForce::DefaultReturn;
} }
platforms/reference/src/SimTKReference/ReferenceLJCoulomb14.cpp
View file @ 6186c067
...@@ -157,9 +157,9 @@ int ReferenceLJCoulomb14::calculateBondIxn( int* atomIndices, RealOpenMM** atomC ...@@ -157,9 +157,9 @@ int ReferenceLJCoulomb14::calculateBondIxn( int* atomIndices, RealOpenMM** atomC
RealOpenMM dEdR = parameters[1]*( twelve*sig6 - six )*sig6; RealOpenMM dEdR = parameters[1]*( twelve*sig6 - six )*sig6;
if (cutoff) if (cutoff)
dEdR += ONE_4PI_EPS0*parameters[2]*(inverseR-2.0f*krf*r2); dEdR += (RealOpenMM) (ONE_4PI_EPS0*parameters[2]*(inverseR-2.0f*krf*r2));
else else
dEdR += ONE_4PI_EPS0*parameters[2]*inverseR; dEdR += (RealOpenMM) (ONE_4PI_EPS0*parameters[2]*inverseR);
dEdR *= inverseR*inverseR; dEdR *= inverseR*inverseR;
// accumulate forces // accumulate forces
...@@ -172,9 +172,9 @@ int ReferenceLJCoulomb14::calculateBondIxn( int* atomIndices, RealOpenMM** atomC ...@@ -172,9 +172,9 @@ int ReferenceLJCoulomb14::calculateBondIxn( int* atomIndices, RealOpenMM** atomC
RealOpenMM energy = parameters[1]*( sig6 - one )*sig6; RealOpenMM energy = parameters[1]*( sig6 - one )*sig6;
if (cutoff) if (cutoff)
energy += ONE_4PI_EPS0*parameters[2]*(inverseR+krf*r2-crf); energy += (RealOpenMM) (ONE_4PI_EPS0*parameters[2]*(inverseR+krf*r2-crf));
else else
energy += ONE_4PI_EPS0*parameters[2]*inverseR; energy += (RealOpenMM) (ONE_4PI_EPS0*parameters[2]*inverseR);
// accumulate energies // accumulate energies
......
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
View file @ 6186c067
...@@ -206,7 +206,7 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at ...@@ -206,7 +206,7 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
// ************************************************************************************** // **************************************************************************************
for( int atomID = 0; atomID < numberOfAtoms; atomID++ ){ for( int atomID = 0; atomID < numberOfAtoms; atomID++ ){
RealOpenMM selfEwaldEnergy = ONE_4PI_EPS0*atomParameters[atomID][QIndex]*atomParameters[atomID][QIndex] * alphaEwald/SQRT_PI; RealOpenMM selfEwaldEnergy = (RealOpenMM) (ONE_4PI_EPS0*atomParameters[atomID][QIndex]*atomParameters[atomID][QIndex] * alphaEwald/SQRT_PI);
totalSelfEwaldEnergy -= selfEwaldEnergy; totalSelfEwaldEnergy -= selfEwaldEnergy;
if( energyByAtom ){ if( energyByAtom ){
...@@ -373,8 +373,8 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at ...@@ -373,8 +373,8 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
RealOpenMM alphaR = alphaEwald * r; RealOpenMM alphaR = alphaEwald * r;
RealOpenMM dEdR = ONE_4PI_EPS0 * atomParameters[ii][QIndex] * atomParameters[jj][QIndex] * inverseR * inverseR * inverseR; RealOpenMM dEdR = (RealOpenMM) (ONE_4PI_EPS0 * atomParameters[ii][QIndex] * atomParameters[jj][QIndex] * inverseR * inverseR * inverseR);
dEdR = (RealOpenMM)(dEdR * (erfc(alphaR) + 2 * alphaR * exp ( - alphaR * alphaR) / SQRT_PI )); dEdR = (RealOpenMM) (dEdR * (erfc(alphaR) + 2 * alphaR * exp ( - alphaR * alphaR) / SQRT_PI ));
RealOpenMM sig = atomParameters[ii][SigIndex] + atomParameters[jj][SigIndex]; RealOpenMM sig = atomParameters[ii][SigIndex] + atomParameters[jj][SigIndex];
RealOpenMM sig2 = inverseR*sig; RealOpenMM sig2 = inverseR*sig;
...@@ -423,8 +423,8 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at ...@@ -423,8 +423,8 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
RealOpenMM r = deltaR[0][ReferenceForce::RIndex]; RealOpenMM r = deltaR[0][ReferenceForce::RIndex];
RealOpenMM inverseR = one/(deltaR[0][ReferenceForce::RIndex]); RealOpenMM inverseR = one/(deltaR[0][ReferenceForce::RIndex]);
RealOpenMM alphaR = alphaEwald * r; RealOpenMM alphaR = alphaEwald * r;
RealOpenMM dEdR = ONE_4PI_EPS0 * atomParameters[ii][QIndex] * atomParameters[jj][QIndex] * inverseR * inverseR * inverseR; RealOpenMM dEdR = (RealOpenMM) (ONE_4PI_EPS0 * atomParameters[ii][QIndex] * atomParameters[jj][QIndex] * inverseR * inverseR * inverseR);
dEdR = (RealOpenMM)(dEdR * (erf(alphaR) - 2 * alphaR * exp ( - alphaR * alphaR) / SQRT_PI )); dEdR = (RealOpenMM) (dEdR * (erf(alphaR) - 2 * alphaR * exp ( - alphaR * alphaR) / SQRT_PI ));
// accumulate forces // accumulate forces
...@@ -582,9 +582,9 @@ int ReferenceLJCoulombIxn::calculateOneIxn( int ii, int jj, RealOpenMM** atomCoo ...@@ -582,9 +582,9 @@ int ReferenceLJCoulombIxn::calculateOneIxn( int ii, int jj, RealOpenMM** atomCoo
RealOpenMM eps = atomParameters[ii][EpsIndex]*atomParameters[jj][EpsIndex]; RealOpenMM eps = atomParameters[ii][EpsIndex]*atomParameters[jj][EpsIndex];
RealOpenMM dEdR = eps*( twelve*sig6 - six )*sig6; RealOpenMM dEdR = eps*( twelve*sig6 - six )*sig6;
if (cutoff) if (cutoff)
dEdR += ONE_4PI_EPS0*atomParameters[ii][QIndex]*atomParameters[jj][QIndex]*(inverseR-2.0f*krf*r2); dEdR += (RealOpenMM) (ONE_4PI_EPS0*atomParameters[ii][QIndex]*atomParameters[jj][QIndex]*(inverseR-2.0f*krf*r2));
else else
dEdR += ONE_4PI_EPS0*atomParameters[ii][QIndex]*atomParameters[jj][QIndex]*inverseR; dEdR += (RealOpenMM) (ONE_4PI_EPS0*atomParameters[ii][QIndex]*atomParameters[jj][QIndex]*inverseR);
dEdR *= inverseR*inverseR; dEdR *= inverseR*inverseR;
// accumulate forces // accumulate forces
...@@ -601,9 +601,9 @@ int ReferenceLJCoulombIxn::calculateOneIxn( int ii, int jj, RealOpenMM** atomCoo ...@@ -601,9 +601,9 @@ int ReferenceLJCoulombIxn::calculateOneIxn( int ii, int jj, RealOpenMM** atomCoo
if( totalEnergy || energyByAtom ) { if( totalEnergy || energyByAtom ) {
if (cutoff) if (cutoff)
energy = ONE_4PI_EPS0*atomParameters[ii][QIndex]*atomParameters[jj][QIndex]*(inverseR+krf*r2-crf); energy = (RealOpenMM) (ONE_4PI_EPS0*atomParameters[ii][QIndex]*atomParameters[jj][QIndex]*(inverseR+krf*r2-crf));
else else
energy = ONE_4PI_EPS0*atomParameters[ii][QIndex]*atomParameters[jj][QIndex]*inverseR; energy = (RealOpenMM) (ONE_4PI_EPS0*atomParameters[ii][QIndex]*atomParameters[jj][QIndex]*inverseR);
energy += eps*(sig6-one)*sig6; energy += eps*(sig6-one)*sig6;
if( totalEnergy ) if( totalEnergy )
*totalEnergy += energy; *totalEnergy += energy;
......
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