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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 787 by mmeineke, Thu Sep 25 19:27:15 2003 UTC vs.
Revision 841 by mmeineke, Wed Oct 29 17:55:28 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 408 | 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 424 | 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 439 | 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 515 | Line 515 | void SimInfo::setRcut( double theRcut ){
515  
516   void SimInfo::setRcut( double theRcut ){
517  
518 –  if( !haveOrigRcut ){
519 –    haveOrigRcut = 1;
520 –    origRcut = theRcut;
521 –  }
522 –
518    rCut = theRcut;
519    checkCutOffs();
520   }
521  
522 < void SimInfo::setEcr( double theEcr ){
528 <
529 <  if( !haveOrigEcr ){
530 <    haveOrigEcr = 1;
531 <    origEcr = theEcr;
532 <  }
522 > void SimInfo::setDefaultRcut( double theRcut ){
523  
524 +  haveOrigRcut = 1;
525 +  origRcut = theRcut;
526 +  rCut = theRcut;
527 + }
528 +
529 + void SimInfo::setEcr( double theEcr ){
530 +
531    ecr = theEcr;
532    checkCutOffs();
533   }
534  
535 + void SimInfo::setDefaultEcr( double theEcr ){
536 +
537 +  haveOrigEcr = 1;
538 +  origEcr = theEcr;
539 +  
540 +  ecr = theEcr;
541 + }
542 +
543   void SimInfo::setEcr( double theEcr, double theEst ){
544  
545    est = theEst;
546    setEcr( theEcr );
547   }
548  
549 + void SimInfo::setDefaultEcr( double theEcr, double theEst ){
550  
551 +  est = theEst;
552 +  setDefaultEcr( theEcr );
553 + }
554 +
555 +
556   void SimInfo::checkCutOffs( void ){
557  
558    int cutChanged = 0;

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