--- trunk/src/brains/ForceManager.cpp 2013/07/29 15:34:04 1914 +++ trunk/src/brains/ForceManager.cpp 2013/07/29 17:55:17 1915 @@ -99,7 +99,7 @@ namespace OpenMD { * Use the maximum suggested value that was found. * * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, TAYLOR_SHIFTED, - * or SHIFTED_POTENTIAL) + * SHIFTED_POTENTIAL, or EWALD_FULL) * If cutoffMethod was explicitly set, use that choice. * If cutoffMethod was not explicitly set, use SHIFTED_FORCE * @@ -172,6 +172,7 @@ namespace OpenMD { stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL; stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE; stringToCutoffMethod["TAYLOR_SHIFTED"] = TAYLOR_SHIFTED; + stringToCutoffMethod["EWALD_FULL"] = EWALD_FULL; if (simParams_->haveCutoffMethod()) { string cutMeth = toUpperCopy(simParams_->getCutoffMethod()); @@ -182,7 +183,7 @@ namespace OpenMD { "ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n" "\tShould be one of: " "HARD, SWITCHED, SHIFTED_POTENTIAL, TAYLOR_SHIFTED,\n" - "\tor SHIFTED_FORCE\n", + "\tSHIFTED_FORCE, or EWALD_FULL\n", cutMeth.c_str()); painCave.isFatal = 1; painCave.severity = OPENMD_ERROR; @@ -228,13 +229,15 @@ namespace OpenMD { cutoffMethod_ = SHIFTED_FORCE; } else if (myMethod == "TAYLOR_SHIFTED") { cutoffMethod_ = TAYLOR_SHIFTED; + } else if (myMethod == "EWALD_FULL") { + cutoffMethod_ = EWALD_FULL; } if (simParams_->haveSwitchingRadius()) rSwitch_ = simParams_->getSwitchingRadius(); if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE" || - myMethod == "TAYLOR_SHIFTED") { + myMethod == "TAYLOR_SHIFTED" || myMethod == "EWALD_FULL") { if (simParams_->haveSwitchingRadius()){ sprintf(painCave.errMsg, "ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n" @@ -922,6 +925,9 @@ namespace OpenMD { // collects pairwise information fDecomp_->collectData(); + if (cutoffMethod_ == EWALD_FULL) { + interactionMan_->doReciprocalSpaceSum(); + } if (info_->requiresSelfCorrection()) { for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {