# | Line 5 | Line 5 | |
---|---|---|
5 | #include <cmath> | |
6 | #include <cstring> | |
7 | #include <mpi.h> | |
8 | – | #include <mpi++.h> |
8 | ||
9 | + | #ifdef PROFILE |
10 | + | #include "mdProfile.hpp" |
11 | + | #endif // PROFILE |
12 | + | |
13 | #include "simError.h" | |
14 | #include "SimSetup.hpp" | |
15 | #include "SimInfo.hpp" | |
# | Line 14 | Line 17 | |
17 | #include "Integrator.hpp" | |
18 | #include "Thermo.hpp" | |
19 | #include "ReadWrite.hpp" | |
20 | + | #include "OOPSEMinimizer.hpp" |
21 | ||
22 | char* program_name; | |
23 | using namespace std; | |
24 | ||
25 | int main(int argc,char* argv[]){ | |
26 | ||
23 | – | int i; |
24 | – | unsigned int n_atoms, eo, xo; |
27 | char* in_name; | |
28 | SimSetup* startMe; | |
29 | SimInfo* entry_plug; | |
30 | < | |
29 | < | |
30 | > | |
31 | // first things first, all of the initializations | |
32 | ||
33 | MPI_Init( &argc, &argv ); // the MPI communicators | |
34 | + | |
35 | initSimError(); // the error handler | |
36 | srand48( 1337 ); // the random number generator. | |
37 | ||
38 | + | #ifdef PROFILE |
39 | + | initProfile(); |
40 | + | #endif //profile |
41 | ||
42 | // check command line arguments, and set the input file | |
43 | ||
44 | program_name = argv[0]; // save the program name in case we need it | |
45 | ||
46 | if( worldRank == 0 ){ | |
47 | + | std::cerr << |
48 | + | "+--------------------------------------------------------------------+\n" << |
49 | + | "| ____ ____ ____ _____ ______ The OpenSource, Object-oriented |\n" << |
50 | + | "| / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. |\n" << |
51 | + | "| / / / / / / / /_/ /\\__ \\/ __/ |\n" << |
52 | + | "| / /_/ / /_/ / ____/___/ / /___ Copyright 2004 by the |\n" << |
53 | + | "| \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
54 | + | "| http://maul.chem.nd.edu/OOPSE |\n" << |
55 | + | "+--------------------------------------------------------------------+\n" << |
56 | + | "\n"; |
57 | + | |
58 | if( argc < 2 ){ | |
59 | strcpy( painCave.errMsg, "Error, bass file is needed to run.\n" ); | |
60 | painCave.isFatal = 1; | |
# | Line 50 | Line 66 | int main(int argc,char* argv[]){ | |
66 | ||
67 | strcpy( checkPointMsg, "Successful number of arguments" ); | |
68 | MPIcheckPoint(); | |
69 | < | |
54 | < | |
69 | > | |
70 | // create the simulation objects, and get the show on the road | |
71 | ||
72 | entry_plug = new SimInfo; | |
73 | startMe = new SimSetup; | |
74 | ||
75 | startMe->setSimInfo( entry_plug ); | |
76 | + | |
77 | + | |
78 | startMe->parseFile( in_name ); | |
79 | + | |
80 | + | |
81 | startMe->createSim(); | |
82 | ||
83 | delete startMe; | |
84 | + | |
85 | + | if (!entry_plug->has_minimizer) |
86 | + | entry_plug->the_integrator->integrate(); |
87 | + | else |
88 | + | entry_plug->the_minimizer->minimize(); |
89 | ||
90 | < | entry_plug->the_integrator->integrate(); |
91 | < | |
90 | > | #ifdef PROFILE |
91 | > | writeProfiles(); |
92 | > | #endif //profile |
93 | > | |
94 | strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); | |
95 | MPIcheckPoint(); | |
96 |
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