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, 6 months ago) by mmeineke
File size:	773 byte(s)
Log Message:	added some checks for libmpich and got single processor to build in libmdCode
#	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			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			}