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.
#	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	362	usePBC = 0;
24			useLJ = 0;
25			useSticky = 0;
26	mmeineke	365	useDipole = 0;
27	mmeineke	362	useReactionField = 0;
28			useGB = 0;
29			useEAM = 0;
30
31
32
33	mmeineke	294	wrapMeSimInfo( this );
34	mmeineke	270	}
35
36			void SimInfo::refreshSim(){
37
38	chuckv	290	simtype fInfo;
39			int isError;
40	mmeineke	285
41	chuckv	290	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	mmeineke	348	fInfo.SIM_uses_PBC = usePBC;
48	mmeineke	362	fInfo.SIM_uses_LJ = useLJ;
49			fInfo.SIM_uses_sticky = useSticky;
50	mmeineke	365	fInfo.SIM_uses_dipoles = useDipole;
51	mmeineke	362	fInfo.SIM_uses_RF = useReactionField;
52			fInfo.SIM_uses_GB = useGB;
53			fInfo.SIM_uses_EAM = useEAM;
54	chuckv	290
55	mmeineke	362
56	chuckv	290	isError = 0;
57
58	chuckv	368	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	chuckv	290	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	mmeineke	270	}
83