mdtools/libmdCode/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;
  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:	285
Committed:	Wed Feb 26 18:45:57 2003 UTC (21 years, 4 months ago) by mmeineke
File size:	846 byte(s)
Log Message:	OOPSE has been braought up to date with the mdtools devfelopment tree. mdtools should no longer be used. All development should take place in the OOPSE tree.
#	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	the_integrator = NULL;
21	setTemp = 0;
22	thermalTime = 0.0;
23
24	currentInfo = this;
25	wrapMe();
26	}
27
28
29	void SimInfo::wrapMe(){
30
31	wrapsimmod_( wrapSimInfo );
32	}
33
34
35	void SimInfo::refreshSim(){
36
37	double box[3];
38
39	box[0] = box_x;
40	box[1] = box_y;
41	box[2] = box_z;
42
43
44
45	setFsimulation( &n_atoms, box, &rList, &rCut,&ensemble,
46	&mixingRule,&usePBC);
47	}
48
49
50	void wrapSimInfo(void (fSub)( int, double, double, double*)){
51
52	currentInfo->setInternal(fSub);
53	}