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 (22 years, 8 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.
#	User	Rev	Content
1	mmeineke	270	#include <cstdlib>
2
3			#include "SimInfo.hpp"
4	mmeineke	285	#define __C
5			#include "fSimulation.h"
6	mmeineke	270	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	mmeineke	285
44
45			setFsimulation( &n_atoms, box, &rList, &rCut,&ensemble,
46			&mixingRule,&usePBC);
47	mmeineke	270	}
48
49
50			void wrapSimInfo(void (fSub)( int, double, double, double*)){
51
52			currentInfo->setInternal(fSub);
53			}