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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 569 by mmeineke, Tue Jul 1 21:33:45 2003 UTC vs.
Revision 572 by mmeineke, Wed Jul 2 21:26:55 2003 UTC

# Line 2 | Line 2
2   #include <cstring>
3   #include <cmath>
4  
5 + #include <iostream>
6 + using namespace std;
7  
8   #include "SimInfo.hpp"
9   #define __C
# Line 14 | Line 16 | SimInfo* currentInfo;
16   #include "mpiSimulation.hpp"
17   #endif
18  
19 + inline double roundMe( double x ){
20 +  return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
21 + }
22 +          
23 +
24   SimInfo* currentInfo;
25  
26   SimInfo::SimInfo(){
# Line 158 | Line 165 | void SimInfo::getBox(double theBox[9]) {
165   }
166  
167  
168 < void SimInfo::getBox(double theBox[9]) {
168 > void SimInfo::getBoxM (double theBox[9]) {
169  
170    int i;
171    for(i=0; i<9; i++) theBox[i] = Hmat[i];
# Line 289 | Line 296 | void SimInfo::wrapVector( double thePos[3] ){
296      // wrap the scaled coordinates
297      
298      for(i=0; i<3; i++)
299 <      scaled[i] -= round(scaled[i]);
299 >      scaled[i] -= roundMe(scaled[i]);
300      
301      // calc the wrapped real coordinates from the wrapped scaled coordinates
302      
303      for(i=0; i<3; i++)
304        thePos[i] =
305 <        scaled[0]*Hmat[i] + scaled[1]*Hmat[i+3] + scaled[3]*Hmat[i+6];
305 >        scaled[0]*Hmat[i] + scaled[1]*Hmat[i+3] + scaled[2]*Hmat[i+6];
306    }
307    else{
308      // calc the scaled coordinates.
# Line 306 | Line 313 | void SimInfo::wrapVector( double thePos[3] ){
313      // wrap the scaled coordinates
314      
315      for(i=0; i<3; i++)
316 <      scaled[i] -= round(scaled[i]);
316 >      scaled[i] -= roundMe(scaled[i]);
317      
318      // calc the wrapped real coordinates from the wrapped scaled coordinates
319      
# Line 360 | Line 367 | void SimInfo::refreshSim(){
367    fInfo.rt = 0.0;
368    fInfo.dielect = 0.0;
369  
363 –  fInfo.box[0] = box_x;
364 –  fInfo.box[1] = box_y;
365 –  fInfo.box[2] = box_z;
366 –
370    fInfo.rlist = rList;
371    fInfo.rcut = rCut;
372  

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