--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/08/12 19:56:49 689 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/08/13 19:21:53 693 @@ -98,26 +98,18 @@ void SimSetup::createSim(void){ // gather all of the information from the Bass file - std::cerr << "gathering info\n"; - gatherInfo(); // creation of complex system objects - std::cerr << "creating system objects\n"; - sysObjectsCreation(); // check on the post processing info - - std::cerr << "performing final info check.\n"; finalInfoCheck(); // initialize the system coordinates - std::cerr << "about to init coords\n"; - if( !isInfoArray ) initSystemCoords(); // make the output filenames @@ -899,7 +891,6 @@ void SimSetup::initSystemCoords( void ){ char* inName; - std::cerr << "Setting atom Coords\n"; (info[0].getConfiguration())->createArrays( info[0].n_atoms ); @@ -912,6 +903,7 @@ void SimSetup::initSystemCoords( void ){ if( worldRank == 0 ){ #endif //is_mpi inName = globals->getInitialConfig(); + double* tempDouble = new double[1000000]; fileInit = new InitializeFromFile( inName ); #ifdef IS_MPI }else fileInit = new InitializeFromFile( NULL ); @@ -1624,6 +1616,8 @@ void SimSetup::setupZConstraint(SimInfo& theInfo) // nZConstraints = globals->getNzConstraints(); + theInfo.nZconstraints = nZConstraints; + zconStamp = globals->getZconStamp(); ZConsParaItem tempParaItem;