OOPSE/libmdtools/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;
  ndf = 0;
  ndfRaw = 0;
  the_integrator = NULL;
  setTemp = 0;
  thermalTime = 0.0;
  rCut = 0.0;

  usePBC = 0;
  useLJ = 0; 
  useSticky = 0;
  useDipole = 0;
  useReactionField = 0;
  useGB = 0;
  useEAM = 0;

  wrapMeSimInfo( this );
}

void SimInfo::setBox(double newBox[3]) {
  box_x = newBox[0];
  box_y = newBox[1];
  box_z = newBox[2];
  setFortranBoxSize(newBox);
}

void SimInfo::getBox(double theBox[3]) {
  theBox[0] = box_x;
  theBox[1] = box_y;
  theBox[2] = box_z;
}
 
int SimInfo::getNDF(){
  int ndf_local, ndf;
  
  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;

#ifdef IS_MPI
  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
  ndf = ndf_local;
#endif

  ndf = ndf - 3;

  return ndf;
}

int SimInfo::getNDFraw() {
  int ndfRaw_local, ndfRaw;

  // Raw degrees of freedom that we have to set
  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
  
#ifdef IS_MPI
  MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
  ndfRaw = ndfRaw_local;
#endif

  return ndfRaw;
}
 
void SimInfo::refreshSim(){

  simtype fInfo;
  int isError;
  int* excl;

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

  fInfo.rlist = rList;
  fInfo.rcut = rCut;
  fInfo.rrf = ecr;
  fInfo.rt = ecr - est;
  fInfo.dielect = dielectric;

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

  excl = Exclude::getArray();

  isError = 0;

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

  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, 
                  &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

  ndf = this->getNDF();
  ndfRaw = this->getNDFraw();

}

Revision:	458
Committed:	Fri Apr 4 19:47:19 2003 UTC (21 years, 3 months ago) by gezelter
File size:	2613 byte(s)
Log Message:	Changes for Extended System
#	User	Rev	Content
1	mmeineke	377	#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	gezelter	458	ndf = 0;
20			ndfRaw = 0;
21	mmeineke	377	the_integrator = NULL;
22			setTemp = 0;
23			thermalTime = 0.0;
24	mmeineke	420	rCut = 0.0;
25	mmeineke	377
26			usePBC = 0;
27			useLJ = 0;
28			useSticky = 0;
29			useDipole = 0;
30			useReactionField = 0;
31			useGB = 0;
32			useEAM = 0;
33
34	gezelter	457	wrapMeSimInfo( this );
35			}
36	mmeineke	377
37	gezelter	457	void SimInfo::setBox(double newBox[3]) {
38			box_x = newBox[0];
39			box_y = newBox[1];
40			box_z = newBox[2];
41			setFortranBoxSize(newBox);
42			}
43	mmeineke	377
44	gezelter	457	void SimInfo::getBox(double theBox[3]) {
45			theBox[0] = box_x;
46			theBox[1] = box_y;
47			theBox[2] = box_z;
48	mmeineke	377	}
49	gezelter	458
50			int SimInfo::getNDF(){
51			int ndf_local, ndf;
52	gezelter	457
53	gezelter	458	ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
54
55			#ifdef IS_MPI
56			MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
57			#else
58			ndf = ndf_local;
59			#endif
60
61			ndf = ndf - 3;
62
63			return ndf;
64			}
65
66			int SimInfo::getNDFraw() {
67			int ndfRaw_local, ndfRaw;
68
69			// Raw degrees of freedom that we have to set
70			ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
71
72			#ifdef IS_MPI
73			MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
74			#else
75			ndfRaw = ndfRaw_local;
76			#endif
77
78			return ndfRaw;
79			}
80
81	mmeineke	377	void SimInfo::refreshSim(){
82
83			simtype fInfo;
84			int isError;
85	mmeineke	424	int* excl;
86	mmeineke	377
87			fInfo.box[0] = box_x;
88			fInfo.box[1] = box_y;
89			fInfo.box[2] = box_z;
90
91			fInfo.rlist = rList;
92			fInfo.rcut = rCut;
93	gezelter	394	fInfo.rrf = ecr;
94			fInfo.rt = ecr - est;
95	mmeineke	377	fInfo.dielect = dielectric;
96
97			fInfo.SIM_uses_PBC = usePBC;
98	mmeineke	443	//fInfo.SIM_uses_LJ = 0;
99	chuckv	439	fInfo.SIM_uses_LJ = useLJ;
100	mmeineke	443	fInfo.SIM_uses_sticky = useSticky;
101			//fInfo.SIM_uses_sticky = 0;
102	gezelter	394	fInfo.SIM_uses_dipoles = useDipole;
103	mmeineke	402	//fInfo.SIM_uses_dipoles = 0;
104	mmeineke	443	//fInfo.SIM_uses_RF = useReactionField;
105			fInfo.SIM_uses_RF = 0;
106	mmeineke	377	fInfo.SIM_uses_GB = useGB;
107			fInfo.SIM_uses_EAM = useEAM;
108
109	mmeineke	424	excl = Exclude::getArray();
110	mmeineke	377
111			isError = 0;
112
113	chuckv	441	// fInfo;
114			// n_atoms;
115			// identArray;
116			// n_exclude;
117			// excludes;
118			// nGlobalExcludes;
119			// globalExcludes;
120			// isError;
121	mmeineke	377
122	mmeineke	424	setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl,
123			&nGlobalExcludes, globalExcludes, &isError );
124	mmeineke	377
125			if( isError ){
126
127			sprintf( painCave.errMsg,
128			"There was an error setting the simulation information in fortran.\n" );
129			painCave.isFatal = 1;
130			simError();
131			}
132
133			#ifdef IS_MPI
134			sprintf( checkPointMsg,
135			"succesfully sent the simulation information to fortran.\n");
136			MPIcheckPoint();
137			#endif // is_mpi
138	gezelter	458
139			ndf = this->getNDF();
140			ndfRaw = this->getNDFraw();
141
142	mmeineke	377	}
143