mdtools/libmdCode/SimInfo.cpp

#include <cstdlib>
#include <cstring>


#include "SimInfo.hpp"
#define __C
#include "fSimulation.h"
#include "simError.h"

#include <fortranWrappers.hpp>

SimInfo* currentInfo;

SimInfo::SimInfo(){
  excludes = NULL;
  n_constraints = 0;
  n_oriented = 0;
  n_dipoles = 0;
  the_integrator = NULL;
  setTemp = 0;
  thermalTime = 0.0;

  wrapMeSimInfo( this );
}

void SimInfo::refreshSim(){

  simtype fInfo;
  int isError;

  fInfo.box[0] = box_x;
  fInfo.box[1] = box_y;
  fInfo.box[2] = box_z;

  fInfo.rlist = rList;
  fInfo.rcut = rCut;
  fInfo.rlistsq = rlist * rlist;
  fInfo.rcutsq = rCut * rCut;
  fInfo.rcut6 = fInfo.rcutsq * fInfo.rcutsq * fInfo.rcutsq;
  fInfo.natoms = n_atoms;
  fInfo.usePBC = usePBC;
  strcpy( fInfo.ensemble, ensemble );
  strcpy( fInfo.mixingRule, mixingRule );

  isError = 0;
  setFsimulation( &fInfo, &isError );

  if( isError ){

    sprintf( painCave.errMsg,
             "There was an error setting the simulation information in fortran.\n" );
    painCave.isFatal = 1;
    simError();
  }

#ifdef IS_MPI
  sprintf( checkPointMsg,
           "succesfully sent the simulation information to fortran.\n");
  MPIcheckPoint();
#endif // is_mpi
}

Revision:	294
Committed:	Thu Mar 6 17:04:09 2003 UTC (21 years, 5 months ago) by mmeineke
File size:	1170 byte(s)
Log Message:	finished conversion of all function wrapping into fortranWrappers.cpp and .hpp respectively
#	User	Rev	Content
1	mmeineke	270	#include <cstdlib>
2	chuckv	290	#include <cstring>
3	mmeineke	270
4	chuckv	290
5	mmeineke	270	#include "SimInfo.hpp"
6	mmeineke	285	#define __C
7			#include "fSimulation.h"
8	chuckv	290	#include "simError.h"
9
10	mmeineke	294	#include <fortranWrappers.hpp>
11	mmeineke	270
12			SimInfo* currentInfo;
13
14			SimInfo::SimInfo(){
15			excludes = NULL;
16			n_constraints = 0;
17			n_oriented = 0;
18			n_dipoles = 0;
19			the_integrator = NULL;
20			setTemp = 0;
21			thermalTime = 0.0;
22
23	mmeineke	294	wrapMeSimInfo( this );
24	mmeineke	270	}
25
26			void SimInfo::refreshSim(){
27
28	chuckv	290	simtype fInfo;
29			int isError;
30	mmeineke	285
31	chuckv	290	fInfo.box[0] = box_x;
32			fInfo.box[1] = box_y;
33			fInfo.box[2] = box_z;
34
35			fInfo.rlist = rList;
36			fInfo.rcut = rCut;
37			fInfo.rlistsq = rlist * rlist;
38			fInfo.rcutsq = rCut * rCut;
39			fInfo.rcut6 = fInfo.rcutsq * fInfo.rcutsq * fInfo.rcutsq;
40			fInfo.natoms = n_atoms;
41			fInfo.usePBC = usePBC;
42			strcpy( fInfo.ensemble, ensemble );
43			strcpy( fInfo.mixingRule, mixingRule );
44
45			isError = 0;
46			setFsimulation( &fInfo, &isError );
47
48			if( isError ){
49
50			sprintf( painCave.errMsg,
51			"There was an error setting the simulation information in fortran.\n" );
52			painCave.isFatal = 1;
53			simError();
54			}
55
56			#ifdef IS_MPI
57			sprintf( checkPointMsg,
58			"succesfully sent the simulation information to fortran.\n");
59			MPIcheckPoint();
60			#endif // is_mpi
61	mmeineke	270	}
62