ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/branches/new_design/OOPSE-4/src/brains/SimCreator.cpp
(Generate patch)

Comparing branches/new_design/OOPSE-4/src/brains/SimCreator.cpp (file contents):
Revision 1711 by tim, Wed Nov 3 19:56:02 2004 UTC vs.
Revision 1712 by tim, Thu Nov 4 20:55:01 2004 UTC

# Line 33 | Line 33 | void SimCreator::parseFile(const string & mdfile) {
33  
34   #include "brains/SimCreator.hpp"  
35   namespace oopse {
36 – void SimCreator::parseFile(const string & mdfile) {
36  
37 + void SimSetup::parseFile(char* mdfile,  MakeStamps* stamps, Globals* globals){
38 + #ifdef IS_MPI
39 +  if (worldRank == 0){
40 + #endif // is_mpi
41 +
42 +
43 +    globals->initalize();
44 +    set_interface_stamps(stamps, globals);
45 +
46 + #ifdef IS_MPI
47 +    mpiEventInit();
48 + #endif
49 +
50 +    yacc_BASS(mdfile);
51 +
52 + #ifdef IS_MPI
53 +    throwMPIEvent(NULL);
54 +  }
55 +  else{
56 +  set_interface_stamps(stamps, globals);
57 +  mpiEventInit();
58 +  MPIcheckPoint();
59 +  mpiEventLoop();
60 +  }
61 + #endif
62 +
63   }
64  
65 +
66 + SimModel* SimCreator::createSim(const std::string& mdfile) {
67 +    MakeStamps* stamps;
68 +    
69 +    Globals* globals = new Globals();
70 +
71 +    //parse meta-data file
72 +    parseFile(mdfile, stamps, globals);
73 +
74 +    //create the force field
75 +    ForceFiled* ff = ForceFiledFactory::getInstance()->createForceField(globals->getForceField());
76 +    
77 +    //create SimModel
78 +    model = new SimInfo();
79 +    
80 +    //gather parameters
81 +    gatherParameters(model);
82 +    
83 +
84 +
85 +    //divide the molecules and determine the global index of molecules
86 +
87 +    //create the molecules
88 +
89 +    //create atoms, bonds, bend, torsions, rigidbodies
90 +
91 +    //allocate memory for DataStorage(circular reference, need to break it)
92 +    model->setSnapshotManager(new SimSnapshotManager(model);
93 +    
94 +    //load initial coordinates
95 +    DumpReader reader();
96 +    reader.readFrame(model);
97 +    
98 +    //initialize fortran    
99 +    return model;
100 + }    
101 +
102 + void SimCreator::gatherParameters(SimModel* model) {
103 +    model->addProperty(new StringGenericData("Ensemble", globals->getForceFiled()));
104 +    model->addProperty(new DoubleGenericData("dt"), globals->getDt());
105 + }
106 +
107 + #ifdef IS_MPI
108 + void SimCreator::mpiMolDivide() {
109 +
110 +
111 + }
112 +
113 + #endif
114   } //end namespace oopse

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines