--- branches/development/src/nonbonded/SC.cpp 2010/10/03 22:18:59 1505 +++ branches/development/src/nonbonded/SC.cpp 2011/01/05 14:49:05 1536 @@ -302,7 +302,7 @@ namespace OpenMD { return; } - void SC::calcDensity(DensityData ddat) { + void SC::calcDensity(DensityData &ddat) { if (!initialized_) initialize(); @@ -321,7 +321,7 @@ namespace OpenMD { return; } - void SC::calcFunctional(FunctionalData fdat) { + void SC::calcFunctional(FunctionalData &fdat) { if (!initialized_) initialize(); @@ -334,7 +334,7 @@ namespace OpenMD { } - void SC::calcForce(InteractionData idat) { + void SC::calcForce(InteractionData &idat) { if (!initialized_) initialize(); @@ -359,7 +359,7 @@ namespace OpenMD { RealType dvpdr = res.second; RealType pot_temp = vptmp - vcij; - idat.vpair += pot_temp; + idat.vpair[3] += pot_temp; RealType dudr = drhodr * (idat.dfrho1 + idat.dfrho2) + dvpdr; @@ -380,7 +380,7 @@ namespace OpenMD { idat.fshift1 = - data1.c * data1.epsilon * sqrt(idat.rho1 - rhtmp); idat.fshift2 = - data2.c * data2.epsilon * sqrt(idat.rho2 - rhtmp); - idat.pot += pot_temp; + idat.pot[3] += pot_temp; } return;