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mmeineke |
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#include <iostream> |
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#include <fstream> |
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#include <cstdlib> |
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#include <cmath> |
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#include <cstring> |
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#include "../../inc/SimSetup.hpp" |
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#include "../../inc/SimInfo.hpp" |
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#include "../../inc/Atom.hpp" |
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#include "../../inc/Integrator.hpp" |
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#include "../../inc/Thermo.hpp" |
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#include "../../inc/ReadWrite.hpp" |
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char* program_name; |
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using namespace std; |
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int main(int argc,char* argv[]){ |
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int i; |
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unsigned int n_atoms, eo, xo; |
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char* in_name; |
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SimSetup* startMe; |
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SimInfo* entry_plug; |
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Thermo* tStats; |
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int hand_made = 0; |
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Atom** atoms; |
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SRI** the_sris; |
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LRI** the_lris; |
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int n_bonds; |
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int n_bends; |
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int n_torsions; |
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int n_SRI; |
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int n_LRI; |
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int n_exclude; |
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srand48( 1337 ); // initialize the random number generator. |
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program_name = argv[0]; /*save the program name in case we need it*/ |
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if( argc < 2 ){ |
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cerr<< "Error, bass file is needed to run.\n"; |
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exit(8); |
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} |
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in_name = argv[1]; |
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entry_plug = new SimInfo; |
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startMe = new SimSetup; |
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startMe->setSimInfo( entry_plug ); |
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startMe->parseFile( in_name ); |
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startMe->createSim(); |
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delete startMe; |
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entry_plug->the_integrator->integrate(); |
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return 0 ; |
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} |
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