trunk/mpiBASS/mpiBASS.cpp

#include <iostream>
#include <fstream>
#include <cstdlib>
#include <cmath>
#include <cstring>
// #include <mpi.h>

#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

  MPI_Init( &argc, &argv ); // the MPI communicators
  initSimError();           // the error handler
  srand48( 1337 );          // the random number generator.

  
  // check command line arguments, and set the input file
  
  program_name = argv[0]; // save the program name in case we need it
  
  if( worldRank == 0 ){
    if( argc < 2 ){
      strcpy( painCave.errMsg, "Error, bass file is needed to run.\n" );
      painCave.isFatal = 1;
      simError();
    }
  }
  
  in_name = argv[1];

  strcpy( checkPointMsg, "Successful number of arguments" );
  MPIcheckPoint();
  
  
  // create the simulation objects, and get the show on the road
    
  entry_plug = new SimInfo;
  startMe = new SimSetup;
  
  startMe->setSimInfo( entry_plug );
  startMe->parseFile( in_name );
  startMe->createSim();

  delete startMe;
  
  entry_plug->the_integrator->integrate();
  
  strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );
  MPIcheckPoint();
  
  MPI_Finalize();        
  return 0 ;
}


Revision:	186
Committed:	Tue Nov 26 21:00:25 2002 UTC (21 years, 7 months ago) by mmeineke
File size:	1689 byte(s)
Log Message:	if the libMPImdtools is working this should be the code to run it.
#	User	Rev	Content
1	mmeineke	179	#include <iostream>
2			#include <fstream>
3			#include <cstdlib>
4			#include <cmath>
5			#include <cstring>
6	mmeineke	186	// #include <mpi.h>
7	mmeineke	179
8	mmeineke	182	#include "simError.h"
9			#include "SimSetup.hpp"
10			#include "SimInfo.hpp"
11			#include "Atom.hpp"
12			#include "Integrator.hpp"
13			#include "Thermo.hpp"
14			#include "ReadWrite.hpp"
15	mmeineke	179
16			char* program_name;
17			using namespace std;
18
19			int main(int argc,char* argv[]){
20
21			int i;
22			unsigned int n_atoms, eo, xo;
23			char* in_name;
24			SimSetup* startMe;
25			SimInfo* entry_plug;
26			Thermo* tStats;
27			int hand_made = 0;
28
29			Atom** atoms;
30			SRI** the_sris;
31			LRI** the_lris;
32
33			int n_bonds;
34			int n_bends;
35			int n_torsions;
36			int n_SRI;
37			int n_LRI;
38			int n_exclude;
39
40	mmeineke	182	// first things first, all of the initializations
41	mmeineke	179
42	mmeineke	182	MPI_Init( &argc, &argv ); // the MPI communicators
43			initSimError(); // the error handler
44			srand48( 1337 ); // the random number generator.
45	mmeineke	179
46
47	mmeineke	182	// check command line arguments, and set the input file
48
49			program_name = argv[0]; // save the program name in case we need it
50
51			if( worldRank == 0 ){
52			if( argc < 2 ){
53			strcpy( painCave.errMsg, "Error, bass file is needed to run.\n" );
54			painCave.isFatal = 1;
55			simError();
56			}
57	mmeineke	179	}
58	mmeineke	186
59	mmeineke	182	in_name = argv[1];
60
61			strcpy( checkPointMsg, "Successful number of arguments" );
62			MPIcheckPoint();
63	mmeineke	179
64
65	mmeineke	182	// create the simulation objects, and get the show on the road
66
67	mmeineke	179	entry_plug = new SimInfo;
68	mmeineke	182	startMe = new SimSetup;
69	mmeineke	179
70			startMe->setSimInfo( entry_plug );
71			startMe->parseFile( in_name );
72			startMe->createSim();
73
74	mmeineke	186	delete startMe;
75
76			entry_plug->the_integrator->integrate();
77
78	mmeineke	182	strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );
79			MPIcheckPoint();
80	mmeineke	186
81	mmeineke	182	MPI_Finalize();
82	mmeineke	179	return 0 ;
83			}
84
85