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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 845 by gezelter, Thu Oct 30 18:59:20 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 514 | Line 514 | void SimInfo::setRcut( double theRcut ){
514  
515  
516   void SimInfo::setRcut( double theRcut ){
517 –
518 –  if( !haveOrigRcut ){
519 –    haveOrigRcut = 1;
520 –    origRcut = theRcut;
521 –  }
517  
518    rCut = theRcut;
519    checkCutOffs();
520   }
521  
522 < void SimInfo::setEcr( double theEcr ){
522 > void SimInfo::setDefaultRcut( double theRcut ){
523  
524 <  if( !haveOrigEcr ){
525 <    haveOrigEcr = 1;
526 <    origEcr = theEcr;
527 <  }
524 >  haveOrigRcut = 1;
525 >  origRcut = theRcut;
526 >  rCut = theRcut;
527 >
528 >  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
529  
530 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
531 + }
532 +
533 + void SimInfo::setEcr( double theEcr ){
534 +
535    ecr = theEcr;
536    checkCutOffs();
537   }
538  
539 + void SimInfo::setDefaultEcr( double theEcr ){
540 +
541 +  haveOrigEcr = 1;
542 +  origEcr = theEcr;
543 +  
544 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
545 +
546 +  ecr = theEcr;
547 +
548 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
549 + }
550 +
551   void SimInfo::setEcr( double theEcr, double theEst ){
552  
553    est = theEst;
554    setEcr( theEcr );
555   }
556  
557 + void SimInfo::setDefaultEcr( double theEcr, double theEst ){
558  
559 +  est = theEst;
560 +  setDefaultEcr( theEcr );
561 + }
562 +
563 +
564   void SimInfo::checkCutOffs( void ){
565  
566    int cutChanged = 0;
# Line 608 | Line 627 | void SimInfo::checkCutOffs( void ){
627      ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
628      
629      if( cutChanged ){
611 –      
630        notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
631      }
632      

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