# | 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 ){ |
522 | > | void SimInfo::setDefaultRcut( double theRcut ){ |
523 | ||
524 | < | if( !haveOrigEcr ){ |
525 | < | haveOrigEcr = 1; |
526 | < | origEcr = theEcr; |
532 | < | } |
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 | + | |
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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