--- trunk/src/brains/ForceManager.cpp 2014/04/17 19:07:31 1987 +++ trunk/src/brains/ForceManager.cpp 2014/04/29 17:32:31 1993 @@ -417,6 +417,7 @@ namespace OpenMD { if (doHeatFlux_) doParticlePot_ = true; doElectricField_ = info_->getSimParams()->getOutputElectricField(); + doSitePotential_ = info_->getSimParams()->getOutputSitePotential(); } @@ -716,6 +717,9 @@ namespace OpenMD { potVec exPot(0.0); Vector3d eField1(0.0); Vector3d eField2(0.0); + RealType sPot1(0.0); + RealType sPot2(0.0); + vector::iterator ia, jb; int loopStart, loopEnd; @@ -731,13 +735,16 @@ namespace OpenMD { idat.dVdFQ1 = &dVdFQ1; idat.dVdFQ2 = &dVdFQ2; idat.eField1 = &eField1; - idat.eField2 = &eField2; + idat.eField2 = &eField2; + idat.sPot1 = &sPot1; + idat.sPot2 = &sPot2; idat.f1 = &f1; idat.sw = &sw; idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || cutoffMethod_ == TAYLOR_SHIFTED) ? true : false; idat.doParticlePot = doParticlePot_; idat.doElectricField = doElectricField_; + idat.doSitePotential = doSitePotential_; sdat.doParticlePot = doParticlePot_; loopEnd = PAIR_LOOP; @@ -777,6 +784,8 @@ namespace OpenMD { fij.zero(); eField1.zero(); eField2.zero(); + sPot1 = 0.0; + sPot2 = 0.0; } in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,