--- branches/development/src/brains/SimInfo.cpp 2010/12/31 18:31:56 1535 +++ branches/development/src/brains/SimInfo.cpp 2011/01/17 21:34:36 1540 @@ -55,6 +55,7 @@ #include "primitives/Molecule.hpp" #include "primitives/StuntDouble.hpp" #include "UseTheForce/DarkSide/neighborLists_interface.h" +#include "UseTheForce/doForces_interface.h" #include "utils/MemoryUtils.hpp" #include "utils/simError.h" #include "selection/SelectionManager.hpp" @@ -131,7 +132,13 @@ namespace OpenMD { //equal to the total number of atoms minus number of atoms belong to //cutoff group defined in meta-data file plus the number of cutoff //groups defined in meta-data file + std::cerr << "nGA = " << nGlobalAtoms_ << "\n"; + std::cerr << "nCA = " << nCutoffAtoms << "\n"; + std::cerr << "nG = " << nGroups << "\n"; + nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups; + + std::cerr << "nGCG = " << nGlobalCutoffGroups_ << "\n"; //every free atom (atom does not belong to rigid bodies) is an //integrable object therefore the total number of integrable objects @@ -924,6 +931,14 @@ namespace OpenMD { sprintf(checkPointMsg, " mpiRefresh successful.\n"); errorCheckPoint(); #endif + + initFortranFF(&isError); + if (isError) { + sprintf(painCave.errMsg, + "initFortranFF errror: fortran didn't like something we gave it.\n"); + painCave.isFatal = 1; + simError(); + } fortranInitialized_ = true; } @@ -961,9 +976,11 @@ namespace OpenMD { Molecule* mol; RigidBody* rb; Atom* atom; + CutoffGroup* cg; SimInfo::MoleculeIterator mi; Molecule::RigidBodyIterator rbIter; - Molecule::AtomIterator atomIter;; + Molecule::AtomIterator atomIter; + Molecule::CutoffGroupIterator cgIter; for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { @@ -974,6 +991,10 @@ namespace OpenMD { for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { rb->setSnapshotManager(sman_); } + + for (cg = mol->beginCutoffGroup(cgIter); cg != NULL; cg = mol->nextCutoffGroup(cgIter)) { + cg->setSnapshotManager(sman_); + } } }