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;

  usePBC = 0;
  useLJ = 0; 
  useSticky = 0;
  useDipole = 0;
  useReactionField = 0;
  useGB = 0;
  useEAM = 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.SIM_uses_PBC = usePBC;
  fInfo.SIM_uses_LJ = useLJ;
  fInfo.SIM_uses_sticky = useSticky;
  fInfo.SIM_uses_dipoles = useDipole;
  fInfo.SIM_uses_RF = useReactionField;
  fInfo.SIM_uses_GB = useGB;
  fInfo.SIM_uses_EAM = useEAM;


  isError = 0;

  fInfo;
  n_atoms; 
  identArray;
  n_exclude;
  excludes;
  nGlobalExcludes;
  globalExcludes;
  isError;

  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &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:	368
Committed:	Thu Mar 20 00:02:39 2003 UTC (21 years, 4 months ago) by chuckv
File size:	1456 byte(s)
Log Message:	Fixed bugs. Single version now runs w/o segfault. Still a conservation of energy bug. do_Forces.F90: Fixed pot not being passed to do_pair. neighborLists.F90: Fixed bugs in checkNeighborLists atype_module.F90: Fixed bug with allocating atypes on each new_atype call.Now checks to see if atypes is null, then calles initialize(16). vector_class.F90: Fixed some bugs with how MatchList was being allocated.
#	Content
1	#include <cstdlib>
2	#include <cstring>
3
4
5	#include "SimInfo.hpp"
6	#define __C
7	#include "fSimulation.h"
8	#include "simError.h"
9
10	#include <fortranWrappers.hpp>
11
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	usePBC = 0;
24	useLJ = 0;
25	useSticky = 0;
26	useDipole = 0;
27	useReactionField = 0;
28	useGB = 0;
29	useEAM = 0;
30
31
32
33	wrapMeSimInfo( this );
34	}
35
36	void SimInfo::refreshSim(){
37
38	simtype fInfo;
39	int isError;
40
41	fInfo.box[0] = box_x;
42	fInfo.box[1] = box_y;
43	fInfo.box[2] = box_z;
44
45	fInfo.rlist = rList;
46	fInfo.rcut = rCut;
47	fInfo.SIM_uses_PBC = usePBC;
48	fInfo.SIM_uses_LJ = useLJ;
49	fInfo.SIM_uses_sticky = useSticky;
50	fInfo.SIM_uses_dipoles = useDipole;
51	fInfo.SIM_uses_RF = useReactionField;
52	fInfo.SIM_uses_GB = useGB;
53	fInfo.SIM_uses_EAM = useEAM;
54
55
56	isError = 0;
57
58	fInfo;
59	n_atoms;
60	identArray;
61	n_exclude;
62	excludes;
63	nGlobalExcludes;
64	globalExcludes;
65	isError;
66
67	setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError );
68
69	if( isError ){
70
71	sprintf( painCave.errMsg,
72	"There was an error setting the simulation information in fortran.\n" );
73	painCave.isFatal = 1;
74	simError();
75	}
76
77	#ifdef IS_MPI
78	sprintf( checkPointMsg,
79	"succesfully sent the simulation information to fortran.\n");
80	MPIcheckPoint();
81	#endif // is_mpi
82	}
83