--- trunk/OOPSE/libmdtools/ZConstraint.cpp 2003/07/31 19:59:34 660 +++ trunk/OOPSE/libmdtools/ZConstraint.cpp 2003/08/08 17:48:44 671 @@ -491,6 +491,8 @@ template void ZConstraint::resetZ() template void ZConstraint::resetZ() { + + double pos[3]; double deltaZ; double mzOfZCons; //total sum of m*z of z-constrain molecules double mzOfUncons; //total sum of m*z of unconstrain molecuels; @@ -525,25 +527,23 @@ template void ZConstraint::resetZ() #endif zsys = (totalMZOfZCons + totalMZOfUncons) /totalMassOfUncons; - - cout << "current time: " << info->getTime() <getCOM(COM); - cout << "global index: " << zconsMols[i]->getGlobalIndex() << "\tZ: " << COM[2] << "\t"; deltaZ = zsys + refZ[i] - COM[2]; - cout << "\tdistance: " << COM[2] +deltaZ - zsys; //update z coordinate zconsAtoms = zconsMols[i]->getMyAtoms(); for(int j =0; j < zconsMols[i]->getNAtoms(); j++){ - zconsAtoms[j]->setZ(zconsAtoms[j]->getZ() + deltaZ); + zconsAtoms[j]->getPos(pos); + pos[2] += deltaZ; + zconsAtoms[j]->setPos(pos); } //calculate z constrain force fz[i] = massOfZConsMols[i]* deltaZ / dt2; - cout << "\tforce: " << fz[i] << endl; }