--- trunk/OOPSE-1.0/utils/Dump2XYZ.cpp 2004/07/16 18:58:03 1334 +++ trunk/OOPSE-1.0/utils/Dump2XYZ.cpp 2004/07/27 15:41:17 1417 @@ -15,7 +15,7 @@ int main(int argc, char* argv[]){ int main(int argc, char* argv[]){ gengetopt_args_info args_info; string dumpFileName; - string bassFileName; + string mdFileName; char inFileName[2002]; string xyzFileName; SimInfo* info; @@ -47,7 +47,7 @@ int main(int argc, char* argv[]){ exit(1) ; - //get the dumpfile name and bass file name + //get the dumpfile name and md file name if (args_info.input_given){ dumpFileName = args_info.input_arg; } @@ -55,8 +55,8 @@ int main(int argc, char* argv[]){ cerr << "Does not have input file name" << endl; exit(1); } - bassFileName = dumpFileName; - bassFileName = bassFileName.substr(0, bassFileName.rfind(".")) + ".bass"; + mdFileName = dumpFileName; + mdFileName = mdFileName.substr(0, mdFileName.rfind(".")) + ".md"; if (args_info.output_given){ xyzFileName = args_info.output_arg; @@ -66,11 +66,11 @@ int main(int argc, char* argv[]){ xyzFileName = xyzFileName.substr(0, xyzFileName.rfind(".")) + ".xyz"; } - //parse bass file and set up the system + //parse md file and set up the system info = new SimInfo(); startMe.setSimInfo(info ); - strcpy(inFileName, bassFileName.c_str() ); + strcpy(inFileName, mdFileName.c_str() ); startMe.parseFile( inFileName ); startMe.createSim(); @@ -108,13 +108,7 @@ int main(int argc, char* argv[]){ rbCOMVisitor = new RBCOMVisitor(info); compositeVisitor->addVisitor(rbCOMVisitor, 900); } - //creat RigidBody Visitor - //lipidVisitor = new LipidHeadVisitor(info); - //adding names of lipid head group - //lipidVisitor->addLipidHeadName("PC_RB_0"); - //lipidVisitor->addLipidHeadName("PE_RB_0"); - //compositeVisitor->addVisitor(lipidVisitor, 900); //creat SSD atom visitor