trunk/simBASS/simBASS.cpp

#include <iostream>
#include <fstream>
#include <cstdlib>
#include <cmath>
#include <cstring>

#include "simError.h"
#include "SimSetup.hpp"
#include "SimInfo.hpp"
#include "Atom.hpp"
#include "Integrator.hpp"
#include "Thermo.hpp"
#include "ReadWrite.hpp"

char* program_name;
using namespace std;

int main(int argc,char* argv[]){
  
  int i;
  unsigned int n_atoms, eo, xo;
  char* in_name;
  SimSetup* startMe;
  SimInfo* entry_plug;
  Thermo* tStats;
  int hand_made = 0;
 
  Atom** atoms;
  SRI** the_sris;
  LRI** the_lris;

  int n_bonds;
  int n_bends;
  int n_torsions;
  int n_SRI;
  int n_LRI;
  int n_exclude;
  
  // first things first, all of the initializations

  srand48( 1337 );          // the random number generator.
  initSimError();           // the error handler
  
  program_name = argv[0]; /*save the program name in case we need it*/
  if( argc < 2 ){
    sprintf( painCave.errMsg,
             "Error, bass file is needed to run.\n" );
    painCave.isFatal = 1;
    simError();
  }
  
  
  in_name = argv[1];
  entry_plug = new SimInfo;
  
  startMe = new SimSetup;
  startMe->setSimInfo( entry_plug );
  startMe->parseFile( in_name );
  startMe->createSim();

  delete startMe;

  entry_plug->the_integrator->integrate();

  return 0 ;
}


Revision:	187
Committed:	Tue Nov 26 21:02:28 2002 UTC (21 years, 7 months ago) by mmeineke
File size:	1263 byte(s)
Log Message:	This will run the single processor version of libmdtools
#	User	Rev	Content
1	mmeineke	20	#include <iostream>
2			#include <fstream>
3			#include <cstdlib>
4			#include <cmath>
5			#include <cstring>
6
7	mmeineke	187	#include "simError.h"
8			#include "SimSetup.hpp"
9			#include "SimInfo.hpp"
10			#include "Atom.hpp"
11			#include "Integrator.hpp"
12			#include "Thermo.hpp"
13			#include "ReadWrite.hpp"
14	mmeineke	20
15			char* program_name;
16			using namespace std;
17
18			int main(int argc,char* argv[]){
19
20			int i;
21			unsigned int n_atoms, eo, xo;
22			char* in_name;
23			SimSetup* startMe;
24			SimInfo* entry_plug;
25			Thermo* tStats;
26			int hand_made = 0;
27
28			Atom** atoms;
29			SRI** the_sris;
30			LRI** the_lris;
31
32			int n_bonds;
33			int n_bends;
34			int n_torsions;
35			int n_SRI;
36			int n_LRI;
37			int n_exclude;
38
39	mmeineke	187	// first things first, all of the initializations
40	mmeineke	20
41	mmeineke	187	srand48( 1337 ); // the random number generator.
42			initSimError(); // the error handler
43	mmeineke	20
44			program_name = argv[0]; /save the program name in case we need it/
45			if( argc < 2 ){
46	mmeineke	187	sprintf( painCave.errMsg,
47			"Error, bass file is needed to run.\n" );
48			painCave.isFatal = 1;
49			simError();
50	mmeineke	20	}
51
52
53			in_name = argv[1];
54			entry_plug = new SimInfo;
55
56			startMe = new SimSetup;
57			startMe->setSimInfo( entry_plug );
58			startMe->parseFile( in_name );
59			startMe->createSim();
60
61			delete startMe;
62
63			entry_plug->the_integrator->integrate();
64
65			return 0 ;
66			}
67
68