mdtools/md_code/SimInfo.cpp

#include <cstdlib>

#include "SimInfo.hpp"
#define __C
#include "fsimulation.h"
extern "C"{
  void wrapsimmod_( void (*wrapFunction)(void (*fSub)( int*, double*, 
                                                       double*, double*)));
}

void wrapSimInfo(void (*fSub)( int*, double*, double*, double*));

SimInfo* currentInfo;

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

  currentInfo = this;
  wrapMe();
}


void SimInfo::wrapMe(){

  wrapsimmod_( wrapSimInfo );
}


void SimInfo::refreshSim(){
  
  double box[3];
  
  box[0] = box_x;
  box[1] = box_y;
  box[2] = box_z;

  
  setFsimulation( &n_atoms, box, &rList, &rCut,&ensemble,
                 &mixingRule,&usePBC);
}


void wrapSimInfo(void (*fSub)( int*, double*, double*, double*)){
  
  currentInfo->setInternal(fSub);
}
Revision:	281
Committed:	Mon Feb 24 21:25:15 2003 UTC (21 years, 4 months ago) by chuckv
File size:	866 byte(s)
Log Message:	Changes they are a comming....
#	User	Rev	Content
1	mmeineke	243	#include <cstdlib>
2
3			#include "SimInfo.hpp"
4	chuckv	281	#define __C
5			#include "fsimulation.h"
6	mmeineke	243	extern "C"{
7			void wrapsimmod_( void (wrapFunction)(void (fSub)( int, double,
8			double, double)));
9			}
10
11	chuckv	249	void wrapSimInfo(void (fSub)( int, double, double, double*));
12	mmeineke	243
13			SimInfo* currentInfo;
14
15			SimInfo::SimInfo(){
16			excludes = NULL;
17			n_constraints = 0;
18			n_oriented = 0;
19			n_dipoles = 0;
20			longRange = NULL;
21			the_integrator = NULL;
22			setTemp = 0;
23			thermalTime = 0.0;
24
25			currentInfo = this;
26			wrapMe();
27			}
28
29
30			void SimInfo::wrapMe(){
31
32			wrapsimmod_( wrapSimInfo );
33			}
34
35	mmeineke	245
36	mmeineke	243	void SimInfo::refreshSim(){
37
38			double box[3];
39
40			box[0] = box_x;
41			box[1] = box_y;
42			box[2] = box_z;
43
44	chuckv	281
45
46			setFsimulation( &n_atoms, box, &rList, &rCut,&ensemble,
47			&mixingRule,&usePBC);
48	mmeineke	243	}
49
50
51	chuckv	249	void wrapSimInfo(void (fSub)( int, double, double, double*)){
52	mmeineke	243
53			currentInfo->setInternal(fSub);
54			}