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;
  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:	273
Committed:	Mon Feb 17 18:03:06 2003 UTC (21 years, 5 months ago) by mmeineke
File size:	773 byte(s)
Log Message:	added some checks for libmpich and got single processor to build in libmdCode
#	Content
1	#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	the_integrator = NULL;
20	setTemp = 0;
21	thermalTime = 0.0;
22
23	currentInfo = this;
24	wrapMe();
25	}
26
27
28	void SimInfo::wrapMe(){
29
30	wrapsimmod_( wrapSimInfo );
31	}
32
33
34	void SimInfo::refreshSim(){
35
36	double box[3];
37
38	box[0] = box_x;
39	box[1] = box_y;
40	box[2] = box_z;
41
42	setFsimulation( &n_atoms, box, &rList, &rCut );
43	}
44
45
46	void wrapSimInfo(void (fSub)( int, double, double, double*)){
47
48	currentInfo->setInternal(fSub);
49	}