Skip to content

GitLab

Commit 92b02978 authored by Andy Simmonett's avatar Andy Simmonett
Browse files

Fixed d and p scale factors in direct space codes.

parent 48cb76ad
Hide whitespace changes
Inline Side-by-side
Showing with 5 additions and 4 deletions
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @ 92b02978
......@@ -1182,6 +1182,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
vector<RealVec>& torque) const
{
#if SPHERICAL_MULTIPOLES
unsigned int iIndex = particleI.particleIndex;
......@@ -1295,8 +1296,8 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostaticPairIxn(const Mu
rInvVec[i] = rInvVec[i-1] * rInv;
RealOpenMM mScale = scalingFactors[M_SCALE];
RealOpenMM dScale = scalingFactors[D_SCALE];
RealOpenMM pScale = scalingFactors[P_SCALE];
RealOpenMM pScale = scalingFactors[D_SCALE];
RealOpenMM dScale = scalingFactors[P_SCALE];
RealOpenMM uScale = scalingFactors[U_SCALE];
RealOpenMM dmp = particleI.dampingFactor*particleK.dampingFactor;
......@@ -6926,8 +6927,8 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
RealOpenMM erfAlphaR = erf(alphaRVec[1]);
RealOpenMM X = 2.0*EXP(-alphaRVec[2])/SQRT_PI;
RealOpenMM mScale = scalingFactors[M_SCALE];
RealOpenMM dScale = scalingFactors[D_SCALE];
RealOpenMM pScale = scalingFactors[P_SCALE];
RealOpenMM pScale = scalingFactors[D_SCALE];
RealOpenMM dScale = scalingFactors[P_SCALE];
RealOpenMM uScale = scalingFactors[U_SCALE];
int doubleFactorial = 1, facCount = 1;
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment