Commit a783b996 authored by peastman's avatar peastman
Browse files

Eliminated RealOpenMM type

parent 9500f3af
......@@ -78,13 +78,6 @@ ReferenceCustomExternalIxn::ReferenceCustomExternalIxn(const Lepton::CompiledExp
--------------------------------------------------------------------------------------- */
ReferenceCustomExternalIxn::~ReferenceCustomExternalIxn() {
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceCustomExternalIxn::~ReferenceCustomExternalIxn";
// ---------------------------------------------------------------------------------------
}
/**---------------------------------------------------------------------------------------
......@@ -100,12 +93,10 @@ ReferenceCustomExternalIxn::~ReferenceCustomExternalIxn() {
--------------------------------------------------------------------------------------- */
void ReferenceCustomExternalIxn::calculateForce(int atomIndex,
vector<RealVec>& atomCoordinates,
RealOpenMM* parameters,
vector<RealVec>& forces,
RealOpenMM* energy) const {
static const std::string methodName = "\nReferenceCustomExternalIxn::calculateBondIxn";
vector<Vec3>& atomCoordinates,
double* parameters,
vector<Vec3>& forces,
double* energy) const {
for (int i = 0; i < numParameters; i++) {
ReferenceForce::setVariable(energyParams[i], parameters[i]);
......@@ -128,9 +119,9 @@ void ReferenceCustomExternalIxn::calculateForce(int atomIndex,
// ---------------------------------------------------------------------------------------
forces[atomIndex][0] -= (RealOpenMM) forceExpressionX.evaluate();
forces[atomIndex][1] -= (RealOpenMM) forceExpressionY.evaluate();
forces[atomIndex][2] -= (RealOpenMM) forceExpressionZ.evaluate();
forces[atomIndex][0] -= forceExpressionX.evaluate();
forces[atomIndex][1] -= forceExpressionY.evaluate();
forces[atomIndex][2] -= forceExpressionZ.evaluate();
if (energy != NULL)
*energy += (RealOpenMM) energyExpression.evaluate();
*energy += energyExpression.evaluate();
}
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