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....
#	Content
1	#include <cstdlib>
2
3	#include "SimInfo.hpp"
4	#define __C
5	#include "fsimulation.h"
6	extern "C"{
7	void wrapsimmod_( void (wrapFunction)(void (fSub)( int, double,
8	double, double)));
9	}
10
11	void wrapSimInfo(void (fSub)( int, double, double, double*));
12
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
36	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
45
46	setFsimulation( &n_atoms, box, &rList, &rCut,&ensemble,
47	&mixingRule,&usePBC);
48	}
49
50
51	void wrapSimInfo(void (fSub)( int, double, double, double*)){
52
53	currentInfo->setInternal(fSub);
54	}