# | Line 17 | 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; | |
# | Line 26 | Line 27 | int main(int argc,char* argv[]){ | |
27 | char* in_name; | |
28 | SimSetup* startMe; | |
29 | SimInfo* entry_plug; | |
30 | < | |
30 | < | |
30 | > | |
31 | // first things first, all of the initializations | |
32 | ||
33 | MPI_Init( &argc, &argv ); // the MPI communicators | |
# | Line 44 | Line 44 | int main(int argc,char* argv[]){ | |
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://www.oopse.org |\n" << |
55 | + | " | |\n" << |
56 | + | " | OOPSE is an OpenScience project. All source code is available for |\n" << |
57 | + | " | any use subject to only one condition: |\n" << |
58 | + | " | |\n" << |
59 | + | " | Any published work resulting from the use of this code must cite the |\n" << |
60 | + | " | following paper: M. A. Meineke, C. F. Vardeman II, T. Lin, |\n" << |
61 | + | " | C. J. Fennell, and J. D. Gezelter, |\n" << |
62 | + | " | J. Comp. Chem. XX, XXXX (2004). |\n" << |
63 | + | " +----------------------------------------------------------------------+\n" << |
64 | + | "\n"; |
65 | + | |
66 | if( argc < 2 ){ | |
67 | strcpy( painCave.errMsg, "Error, bass file is needed to run.\n" ); | |
68 | painCave.isFatal = 1; | |
# | Line 55 | Line 74 | int main(int argc,char* argv[]){ | |
74 | ||
75 | strcpy( checkPointMsg, "Successful number of arguments" ); | |
76 | MPIcheckPoint(); | |
77 | < | |
59 | < | |
77 | > | |
78 | // create the simulation objects, and get the show on the road | |
79 | ||
80 | entry_plug = new SimInfo; | |
# | Line 72 | Line 90 | int main(int argc,char* argv[]){ | |
90 | ||
91 | delete startMe; | |
92 | ||
93 | + | if (!entry_plug->has_minimizer) |
94 | + | entry_plug->the_integrator->integrate(); |
95 | + | else |
96 | + | entry_plug->the_minimizer->minimize(); |
97 | ||
76 | – | entry_plug->the_integrator->integrate(); |
77 | – | |
98 | #ifdef PROFILE | |
99 | writeProfiles(); | |
100 | #endif //profile |
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