mdtools/libmdCode/SimInfo.cpp

#include <cstdlib>

#include "SimInfo.hpp"

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 );
}


void wrapSimInfo(void (*fSub)( int*, double*, double*, double*)){
  
  currentInfo->setInternal(fSub);
}
Revision:	270
Committed:	Fri Feb 14 17:08:46 2003 UTC (21 years, 6 months ago) by mmeineke
File size:	793 byte(s)
Log Message:	added libmdCode and a couple help scripts
#	User	Rev	Content
1	mmeineke	270	#include <cstdlib>
2
3			#include "SimInfo.hpp"
4
5			extern "C"{
6			void wrapsimmod_( void (wrapFunction)(void (fSub)( int, double,
7			double, double)));
8			}
9
10			void wrapSimInfo(void (fSub)( int, double, double, double*));
11
12			SimInfo* currentInfo;
13
14			SimInfo::SimInfo(){
15			excludes = NULL;
16			n_constraints = 0;
17			n_oriented = 0;
18			n_dipoles = 0;
19			longRange = NULL;
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			setFsimulation( &n_atoms, box, &rList, &rCut );
44			}
45
46
47			void wrapSimInfo(void (fSub)( int, double, double, double*)){
48
49			currentInfo->setInternal(fSub);
50			}