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