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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 781 by tim, Mon Sep 22 23:07:57 2003 UTC vs.
Revision 843 by mmeineke, Wed Oct 29 20:41:39 2003 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstring>
3 < #include <cmath>
1 > #include <stdlib.h>
2 > #include <string.h>
3 > #include <math.h>
4  
5   #include <iostream>
6   using namespace std;
# Line 94 | Line 94 | void SimInfo::setBoxM( double theBox[3][3] ){
94  
95   void SimInfo::setBoxM( double theBox[3][3] ){
96    
97 <  int i, j, status;
98 <  double smallestBoxL, maxCutoff;
97 >  int i, j;
98    double FortranHmat[9]; // to preserve compatibility with Fortran the
99                           // ordering in the array is as follows:
100                           // [ 0 3 6 ]
# Line 302 | Line 301 | void SimInfo::calcBoxL( void ){
301   void SimInfo::calcBoxL( void ){
302  
303    double dx, dy, dz, dsq;
305 –  int i;
304  
305    // boxVol = Determinant of Hmat
306  
# Line 372 | Line 370 | void SimInfo::wrapVector( double thePos[3] ){
370  
371   void SimInfo::wrapVector( double thePos[3] ){
372  
373 <  int i, j, k;
373 >  int i;
374    double scaled[3];
375  
376    if( !orthoRhombic ){
# Line 410 | Line 408 | int SimInfo::getNDF(){
408  
409  
410   int SimInfo::getNDF(){
411 <  int ndf_local, ndf;
411 >  int ndf_local;
412    
413    ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
414  
# Line 426 | Line 424 | int SimInfo::getNDFraw() {
424   }
425  
426   int SimInfo::getNDFraw() {
427 <  int ndfRaw_local, ndfRaw;
427 >  int ndfRaw_local;
428  
429    // Raw degrees of freedom that we have to set
430    ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
# Line 441 | Line 439 | int SimInfo::getNDFtranslational() {
439   }
440  
441   int SimInfo::getNDFtranslational() {
442 <  int ndfTrans_local, ndfTrans;
442 >  int ndfTrans_local;
443  
444    ndfTrans_local = 3 * n_atoms - n_constraints;
445  
# Line 517 | Line 515 | void SimInfo::setRcut( double theRcut ){
515  
516   void SimInfo::setRcut( double theRcut ){
517  
520 –  if( !haveOrigRcut ){
521 –    haveOrigRcut = 1;
522 –    origRcut = theRcut;
523 –  }
524 –
518    rCut = theRcut;
519    checkCutOffs();
520 + }
521 +
522 + void SimInfo::setDefaultRcut( double theRcut ){
523 +
524 +  haveOrigRcut = 1;
525 +  origRcut = theRcut;
526 +  rCut = theRcut;
527 +
528 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
529   }
530  
531   void SimInfo::setEcr( double theEcr ){
532  
531 –  if( !haveOrigEcr ){
532 –    haveOrigEcr = 1;
533 –    origEcr = theEcr;
534 –  }
535 –
533    ecr = theEcr;
534    checkCutOffs();
535   }
536  
537 + void SimInfo::setDefaultEcr( double theEcr ){
538 +
539 +  haveOrigEcr = 1;
540 +  origEcr = theEcr;
541 +  
542 +  ecr = theEcr;
543 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
544 + }
545 +
546   void SimInfo::setEcr( double theEcr, double theEst ){
547  
548    est = theEst;
549    setEcr( theEcr );
550   }
551  
552 + void SimInfo::setDefaultEcr( double theEcr, double theEst ){
553  
554 +  est = theEst;
555 +  setDefaultEcr( theEcr );
556 + }
557 +
558 +
559   void SimInfo::checkCutOffs( void ){
560  
561    int cutChanged = 0;

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