hdiff output

r30472/minpermdist.f90 2016-05-18 16:30:05.001532466 +0100 r30471/minpermdist.f90 2016-05-18 16:30:05.969545485 +0100
814: !     ENDDO814: !     ENDDO
815: !     PRINT '(A,G20.10)',' minpermdist> distance from XBEST to COORDSC=',SQRT(XDUMMY)815: !     PRINT '(A,G20.10)',' minpermdist> distance from XBEST to COORDSC=',SQRT(XDUMMY)
816: !816: !
817: ! Check to see if we can reproduce XBEST !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!817: ! Check to see if we can reproduce XBEST !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
818: 818: 
819: ENDIF819: ENDIF
820: !820: !
821: ! If GEOMDIFFTOL is set too large we could miss the best solution by exiting prematurely. 821: ! If GEOMDIFFTOL is set too large we could miss the best solution by exiting prematurely. 
822: ! Turn off the next line?!822: ! Turn off the next line?!
823: !823: !
824:   IF (SQRT(DBEST).LT.GEOMDIFFTOL/1.0D1) GOTO 50824: ! IF (SQRT(DBEST).LT.GEOMDIFFTOL) GOTO 50
825: !825: !
826: IF (OHCELLT.AND.(OPNUM.LT.48)) GOTO 25 826: IF (OHCELLT.AND.(OPNUM.LT.48)) GOTO 25 
827: IF (NCHOOSE2.LT.NORBIT2) GOTO 30827: IF (NCHOOSE2.LT.NORBIT2) GOTO 30
828: IF (NCHOOSE1.LT.NORBIT1) GOTO 65828: IF (NCHOOSE1.LT.NORBIT1) GOTO 65
829: IF (NCHOOSEB2.LT.NORBITB2) GOTO 31829: IF (NCHOOSEB2.LT.NORBITB2) GOTO 31
830: IF (NCHOOSEB1.LT.NORBITB1) GOTO 66830: IF (NCHOOSEB1.LT.NORBITB1) GOTO 66
831: !831: !
832: !  Now try the enantiomer (or xz reflected structure for PULLT.OR.EFIELDT.OR.TWOD).832: !  Now try the enantiomer (or xz reflected structure for PULLT.OR.EFIELDT.OR.TWOD).
833: !  The tests for NCHOOSE1 and NCHOOSE2 appear to be redundant!833: !  The tests for NCHOOSE1 and NCHOOSE2 appear to be redundant!
834: !834: !


r30472/ncutils.f90 2016-05-18 16:30:04.241522243 +0100 r30471/ncutils.f90 2016-05-18 16:30:05.197535104 +0100
 35:            35:           
 36:           INTEGER :: I, SAMEAS 36:           INTEGER :: I, SAMEAS
 37:           DOUBLE PRECISION :: XCOORDS1(NOPT), XCOORDS2(NOPT) 37:           DOUBLE PRECISION :: XCOORDS1(NOPT), XCOORDS2(NOPT)
 38:  38: 
 39:           SAMEAS=0 39:           SAMEAS=0
 40:           IF (NTS==0) THEN 40:           IF (NTS==0) THEN
 41:                NCISNEWTS=.TRUE. 41:                NCISNEWTS=.TRUE.
 42:                RETURN 42:                RETURN
 43:           ENDIF 43:           ENDIF
 44:  44: 
  45:           PRINT *,'ncisnewts> NTS=',NTS
 45:           DO I=1,NTS 46:           DO I=1,NTS
  47:                PRINT *,'I,TSTOCHECK%E,TS(I)%DATA%E=',I,TSTOCHECK%E,TS(I)%DATA%E
 46:                IF (ABS(TSTOCHECK%E-TS(I)%DATA%E) < EDIFFTOL) THEN 48:                IF (ABS(TSTOCHECK%E-TS(I)%DATA%E) < EDIFFTOL) THEN
 47:                   IF (RIGIDINIT) THEN 49:                   IF (RIGIDINIT) THEN
 48:                      CALL TRANSFORMRIGIDTOC(1,NRIGIDBODY, XCOORDS1, TSTOCHECK%COORD(1:DEGFREEDOMS)) 50:                      CALL TRANSFORMRIGIDTOC(1,NRIGIDBODY, XCOORDS1, TSTOCHECK%COORD(1:DEGFREEDOMS))
 49:                      CALL TRANSFORMRIGIDTOC(1,NRIGIDBODY, XCOORDS2, TS(I)%DATA%X(1:DEGFREEDOMS)) 51:                      CALL TRANSFORMRIGIDTOC(1,NRIGIDBODY, XCOORDS2, TS(I)%DATA%X(1:DEGFREEDOMS))
 50:                      CALL MINPERMDIST(XCOORDS1,XCOORDS2, NATOMS, & 52:                      CALL MINPERMDIST(XCOORDS1,XCOORDS2, NATOMS, &
 51:                           &   DEBUG,PARAM1,PARAM2,PARAM3,BULKT,TWOD,D,DIST2,RIGIDBODY,RMAT) 53:                           &   DEBUG,PARAM1,PARAM2,PARAM3,BULKT,TWOD,D,DIST2,RIGIDBODY,RMAT)
 52:                   ELSE 54:                   ELSE
 53:                      CALL MINPERMDIST(TSTOCHECK%COORD,TS(I)%DATA%X, NATOMS, & 55:                      CALL MINPERMDIST(TSTOCHECK%COORD,TS(I)%DATA%X, NATOMS, &
 54:   &                                 DEBUG,PARAM1,PARAM2,PARAM3,BULKT,TWOD,D,DIST2,RIGIDBODY,RMAT) 56:   &                                 DEBUG,PARAM1,PARAM2,PARAM3,BULKT,TWOD,D,DIST2,RIGIDBODY,RMAT)
 55:                   ENDIF 57:                   ENDIF


r30472/newneb.f90 2016-05-18 16:30:04.617527315 +0100 r30471/newneb.f90 2016-05-18 16:30:05.585540319 +0100
509: 509: 
510: ! hk286510: ! hk286
511:           IF (RIGIDINIT) THEN511:           IF (RIGIDINIT) THEN
512:           ! sn402: We want to stay in RB coordinates for the moment. But for some reason we set ATOMRIGIDCOORDT512:           ! sn402: We want to stay in RB coordinates for the moment. But for some reason we set ATOMRIGIDCOORDT
513:           ! to .TRUE. even though it isn't. I will investigate why we do this.513:           ! to .TRUE. even though it isn't. I will investigate why we do this.
514: !                CALL GENRIGID_IMAGE_RIGIDTOC(NIMAGE, XYZ)   ! hk286 commented this line.514: !                CALL GENRIGID_IMAGE_RIGIDTOC(NIMAGE, XYZ)   ! hk286 commented this line.
515:              ATOMRIGIDCOORDT = .TRUE.515:              ATOMRIGIDCOORDT = .TRUE.
516:           ENDIF516:           ENDIF
517: ! hk286517: ! hk286
518: 518: 
 519:              PRINT *,' newneb here a'
519:           NULLIFY(X,EIMAGE)520:           NULLIFY(X,EIMAGE)
 521:              PRINT *,' newneb here b'
520: !         IF (ALLOCATED(DVEC)) DEALLOCATE(DVEC)522: !         IF (ALLOCATED(DVEC)) DEALLOCATE(DVEC)
521:           IF (ALLOCATED(NEWNEBK)) DEALLOCATE(NEWNEBK)523:           IF (ALLOCATED(NEWNEBK)) DEALLOCATE(NEWNEBK)
522: !         IF (ALLOCATED(XYZ)) DEALLOCATE(XYZ)524: !         IF (ALLOCATED(XYZ)) DEALLOCATE(XYZ)
523: !         IF (ALLOCATED(EEE)) DEALLOCATE(EEE)525: !         IF (ALLOCATED(EEE)) DEALLOCATE(EEE)
524: !         IF (ALLOCATED(GGG)) DEALLOCATE(GGG)526: !         IF (ALLOCATED(GGG)) DEALLOCATE(GGG)
525:           IF (ALLOCATED(TRUEGRAD)) DEALLOCATE(TRUEGRAD)527:           IF (ALLOCATED(TRUEGRAD)) DEALLOCATE(TRUEGRAD)
526: !         IF (ALLOCATED(SSS)) DEALLOCATE(SSS)528: !         IF (ALLOCATED(SSS)) DEALLOCATE(SSS)
527: !         IF (ALLOCATED(RRR)) DEALLOCATE(RRR)529: !         IF (ALLOCATED(RRR)) DEALLOCATE(RRR)
528: !         IF (ALLOCATED(DEVIATION)) DEALLOCATE(DEVIATION)530: !         IF (ALLOCATED(DEVIATION)) DEALLOCATE(DEVIATION)
529: !         IF (ALLOCATED(TANVEC)) DEALLOCATE(TANVEC)531: !         IF (ALLOCATED(TANVEC)) DEALLOCATE(TANVEC)
533:           IF (ALLOCATED(EPSALPHA)) DEALLOCATE(EPSALPHA)535:           IF (ALLOCATED(EPSALPHA)) DEALLOCATE(EPSALPHA)
534:           IF (ALLOCATED(DISTREF)) DEALLOCATE(DISTREF)536:           IF (ALLOCATED(DISTREF)) DEALLOCATE(DISTREF)
535:           IF (ALLOCATED(REPPOW)) DEALLOCATE(REPPOW)537:           IF (ALLOCATED(REPPOW)) DEALLOCATE(REPPOW)
536: !         DEALLOCATE(DVEC,NEWNEBK,XYZ,EEE,GGG,TRUEGRAD,SSS,RRR,DEVIATION,TANVEC,STEPIMAGE,ORDERI,ORDERJ,EPSALPHA,DISTREF,REPPOW)538: !         DEALLOCATE(DVEC,NEWNEBK,XYZ,EEE,GGG,TRUEGRAD,SSS,RRR,DEVIATION,TANVEC,STEPIMAGE,ORDERI,ORDERJ,EPSALPHA,DISTREF,REPPOW)
537:           DEALLOCATE(BADIMAGE,BADPEPTIDE)539:           DEALLOCATE(BADIMAGE,BADPEPTIDE)
538:           IF (FREEZENODEST) DEALLOCATE(IMGFREEZE)540:           IF (FREEZENODEST) DEALLOCATE(IMGFREEZE)
539:           IF (DESMINT) THEN541:           IF (DESMINT) THEN
540:              NULLIFY(XCART, GCART)542:              NULLIFY(XCART, GCART)
541:              DEALLOCATE(XYZCART,GGGCART,DIHINFO)543:              DEALLOCATE(XYZCART,GGGCART,DIHINFO)
542:           ENDIF544:           ENDIF
 545:              PRINT *,' newneb here c'
543: 546: 
544:      END SUBROUTINE NEWNEB547:      END SUBROUTINE NEWNEB
545: END MODULE NEWNEBMODULE548: END MODULE NEWNEBMODULE


r30472/output.f90 2016-05-18 16:30:04.805529834 +0100 r30471/output.f90 2016-05-18 16:30:05.773542847 +0100
250:                    WRITE(METHSTR,'(A)') 'ES'250:                    WRITE(METHSTR,'(A)') 'ES'
251:                 ELSE251:                 ELSE
252:                    WRITE(METHSTR,'(A)') 'GS'252:                    WRITE(METHSTR,'(A)') 'GS'
253:                 ENDIF253:                 ENDIF
254:              ELSE254:              ELSE
255:                 WRITE(METHSTR,'(A)') 'DNEB'255:                 WRITE(METHSTR,'(A)') 'DNEB'
256:              ENDIF              256:              ENDIF              
257: 257: 
258:              WRITE(*, '(1x,a,f7.2)',advance='yes') trim(METHSTR)//' run yielded '//trim(adjustl(IntStr))// &258:              WRITE(*, '(1x,a,f7.2)',advance='yes') trim(METHSTR)//' run yielded '//trim(adjustl(IntStr))// &
259:                           &' true transition state(s) time=',EndTime-StartTime259:                           &' true transition state(s) time=',EndTime-StartTime
 260:              PRINT *,' here A tslocator'
260:         ENDIF261:         ENDIF
 262:              PRINT *,' here B tslocator SAVECANDIDATES=',SAVECANDIDATES
261:         IF (SAVECANDIDATES) THEN263:         IF (SAVECANDIDATES) THEN
262:            DO J=1,NTSFOUND264:            DO J=1,NTSFOUND
263:               IF (DESMINT) THEN265:               IF (DESMINT) THEN
264:                  INQUIRE(IOLENGTH=RECLEN) (XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)))266:                  INQUIRE(IOLENGTH=RECLEN) (XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)))
265:               ELSE                       267:               ELSE                       
266:                  INQUIRE(IOLENGTH=RECLEN) (XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)))268:                  INQUIRE(IOLENGTH=RECLEN) (XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)))
267:               ENDIF269:               ENDIF
268:               WRITE(FILENAME,'(i10)') J270:               WRITE(FILENAME,'(i10)') J
269:               FILENAME='points'//trim(adjustl(filename))//'.out'271:               FILENAME='points'//trim(adjustl(filename))//'.out'
270:               OPEN(UNIT=40,FILE=FILENAME,STATUS='unknown',form='unformatted',access='direct',recl=reclen)272:               OPEN(UNIT=40,FILE=FILENAME,STATUS='unknown',form='unformatted',access='direct',recl=reclen)
271: 273: 
272:               IF (DESMINT) THEN274:               IF (DESMINT) THEN
273:                  WRITE(40,REC=1) ( XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)) )275:                  WRITE(40,REC=1) ( XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)) )
274:               ELSE276:               ELSE
275:                  WRITE(40,REC=1) ( XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)) )277:                  WRITE(40,REC=1) ( XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)) )
276:               ENDIF278:               ENDIF
277: 279: 
278:               CLOSE(40)280:               CLOSE(40)
279:            ENDDO281:            ENDDO
280:         ENDIF282:         ENDIF
 283:              PRINT *,' here C tslocator'
281: 284: 
282:         RETURN285:         RETURN
283: 286: 
284:       END SUBROUTINE TSLOCATOR287:       END SUBROUTINE TSLOCATOR
285: 288: 
286: SUBROUTINE CONTSLOCATOR289: SUBROUTINE CONTSLOCATOR
287: USE KEY,ONLY: BFGSTST,UNRST,NSTEPS,MACHINE, GROWSTRINGT, INTEPSILON, REDOTSIM290: USE KEY,ONLY: BFGSTST,UNRST,NSTEPS,MACHINE, GROWSTRINGT, INTEPSILON, REDOTSIM
288: USE GSDATA, ONLY: EVOLVESTRINGT291: USE GSDATA, ONLY: EVOLVESTRINGT
289: USE KEYOUTPUT292: USE KEYOUTPUT
290: USE MODCHARMM293: USE MODCHARMM


r30472/tryconnect.f90 2016-05-18 16:30:04.429524786 +0100 r30471/tryconnect.f90 2016-05-18 16:30:05.393537737 +0100
498:                 ENDIF498:                 ENDIF
499:                 NULLIFY(PINTERPCOORDS,PENERGY)499:                 NULLIFY(PINTERPCOORDS,PENERGY)
500:                 DEALLOCATE(MINFOUND(I)%E,MINFOUND(I)%COORD)500:                 DEALLOCATE(MINFOUND(I)%E,MINFOUND(I)%COORD)
501:              ENDDO501:              ENDDO
502:              if(allocated(FOUNDBEFORE)) DEALLOCATE(FOUNDBEFORE,DOAGAIN)502:              if(allocated(FOUNDBEFORE)) DEALLOCATE(FOUNDBEFORE,DOAGAIN)
503:              RETURN ! assumes that we have no TS if we have new minima. Probably OK.503:              RETURN ! assumes that we have no TS if we have new minima. Probably OK.
504:           ENDIF504:           ENDIF
505: 505: 
506: ! saving new ts into ts rack; otherwise - free memory immediately506: ! saving new ts into ts rack; otherwise - free memory immediately
507:    507:    
 508:           PRINT *,'tryconnect> A NTS=',NTS
 509: 
508:           NTSOLD=NTS510:           NTSOLD=NTS
509:           UNIQUE=0511:           UNIQUE=0
510:           IF (ALLOCATED(FOUNDBEFORE)) DEALLOCATE(FOUNDBEFORE)512:           IF (ALLOCATED(FOUNDBEFORE)) DEALLOCATE(FOUNDBEFORE)
511:           IF (ALLOCATED(DOAGAIN)) DEALLOCATE(DOAGAIN)513:           IF (ALLOCATED(DOAGAIN)) DEALLOCATE(DOAGAIN)
512:           ALLOCATE(FOUNDBEFORE(NTSFOUND),DOAGAIN(NTSFOUND))514:           ALLOCATE(FOUNDBEFORE(NTSFOUND),DOAGAIN(NTSFOUND))
513:           FOUNDBEFORE(1:NTSFOUND)=.FALSE.515:           FOUNDBEFORE(1:NTSFOUND)=.FALSE.
514:           DOAGAIN(1:NTSFOUND)=.FALSE.516:           DOAGAIN(1:NTSFOUND)=.FALSE.
 517:           PRINT *,'tryconnect> B NTS=',NTS
515:           DO I=1,NTSFOUND518:           DO I=1,NTSFOUND
516: !              PRINT '(A,2G20.10)',' tryconnect> TSFOUND(i)%E, MAXTSENERGY=',TSfound(i)%E, MAXTSENERGY519:           PRINT *,'tryconnect> C NTS,I=',NTS,I
 520:                PRINT '(A,2G20.10)',' tryconnect> TSFOUND(i)%E, MAXTSENERGY=',TSfound(i)%E, MAXTSENERGY
517: ! hk286521: ! hk286
518:                AMIDEFAIL=.FALSE.522:                AMIDEFAIL=.FALSE.
519:                CHIRALFAIL=.FALSE.523:                CHIRALFAIL=.FALSE.
520:                IF (CHRMMT) THEN524:                IF (CHRMMT) THEN
521:                   IF (RIGIDINIT) THEN525:                   IF (RIGIDINIT) THEN
522:                      XRIGIDCOORDS(1:DEGFREEDOMS) = TSFOUND(I)%COORD(1:DEGFREEDOMS)526:                      XRIGIDCOORDS(1:DEGFREEDOMS) = TSFOUND(I)%COORD(1:DEGFREEDOMS)
523:                      CALL TRANSFORMRIGIDTOC(1, NRIGIDBODY, XCOORDS, XRIGIDCOORDS)527:                      CALL TRANSFORMRIGIDTOC(1, NRIGIDBODY, XCOORDS, XRIGIDCOORDS)
524:                      IF (CHECKOMEGAT) &528:                      IF (CHECKOMEGAT) &
525:                           CALL CHECKOMEGA(XCOORDS,AMIDEFAIL)529:                           CALL CHECKOMEGA(XCOORDS,AMIDEFAIL)
526:                      IF (CHECKCHIRALT) &530:                      IF (CHECKCHIRALT) &
543:                ELSEIF (TSFOUND(I)%E.GT.MAXTSENERGY) THEN547:                ELSEIF (TSFOUND(I)%E.GT.MAXTSENERGY) THEN
544:                   PRINT '(A,G20.10,A)',' tryconnect> Transition state with energy ',TSfound(i)%E,' ignored'548:                   PRINT '(A,G20.10,A)',' tryconnect> Transition state with energy ',TSfound(i)%E,' ignored'
545:                   DEALLOCATE(TSFOUND(I)%E,TSFOUND(I)%COORD,TSFOUND(I)%EVALMIN,TSFOUND(I)%VECS)549:                   DEALLOCATE(TSFOUND(I)%E,TSFOUND(I)%COORD,TSFOUND(I)%EVALMIN,TSFOUND(I)%VECS)
546: !550: !
547: ! Allow redopath to add the same transition state more than once.551: ! Allow redopath to add the same transition state more than once.
548: ! For use with different PUSHOFF and BFGSSTEP values in case the connection fails552: ! For use with different PUSHOFF and BFGSSTEP values in case the connection fails
549: ! to give the minima pair that we actually want.553: ! to give the minima pair that we actually want.
550: !554: !
551: !              ELSEIF ( NCISNEWTS(TSFOUND(I),SAMEAS).OR.REDOPATH ) THEN555: !              ELSEIF ( NCISNEWTS(TSFOUND(I),SAMEAS).OR.REDOPATH ) THEN
552:                ELSE556:                ELSE
 557:           PRINT *,'tryconnect> D NTS,I=',NTS,I
553:                   IF ((.NOT.NCISNEWTS(TSFOUND(I),SAMEAS)).AND.(.NOT.REDOPATH)) FOUNDBEFORE(I)=.TRUE.558:                   IF ((.NOT.NCISNEWTS(TSFOUND(I),SAMEAS)).AND.(.NOT.REDOPATH)) FOUNDBEFORE(I)=.TRUE.
554:                   IF (FOUNDBEFORE(I)) THEN559:                   IF (FOUNDBEFORE(I)) THEN
555:                      TS(SAMEAS)%DATA%HITS=TS(SAMEAS)%DATA%HITS+1560:                      TS(SAMEAS)%DATA%HITS=TS(SAMEAS)%DATA%HITS+1
556:                      IF (TS(SAMEAS)%DATA%HITS.LT.REDOTS) THEN561:                      IF (TS(SAMEAS)%DATA%HITS.LT.REDOTS) THEN
557:                         PRINT '(A,I6,A,G20.10)',' tryconnect> Try the path again for ts ',I,' with pushoff=',PUSHOFF/1.0D1562:                         PRINT '(A,I6,A,G20.10)',' tryconnect> Try the path again for ts ',I,' with pushoff=',PUSHOFF/1.0D1
558:                         IF (NTS==TSRACKSIZE) CALL REALLOCATETSRACK563:                         IF (NTS==TSRACKSIZE) CALL REALLOCATETSRACK
559:                         NTS=NTS+1; UNIQUE=UNIQUE+1564:                         NTS=NTS+1; UNIQUE=UNIQUE+1
560:                         DOAGAIN(UNIQUE)=.TRUE.565:                         DOAGAIN(UNIQUE)=.TRUE.
561:                         TS(NTS)%DATA%E => TSFOUND(I)%E566:                         TS(NTS)%DATA%E => TSFOUND(I)%E
562:                         TS(NTS)%DATA%X => TSFOUND(I)%COORD567:                         TS(NTS)%DATA%X => TSFOUND(I)%COORD
667:                   DO672:                   DO
668:                      READ(89,*,END=99)673:                      READ(89,*,END=99)
669:                      READ(89,*) DUMMYS, EMINUS674:                      READ(89,*) DUMMYS, EMINUS
670:                      DO J1=1,NATOMS675:                      DO J1=1,NATOMS
671:                         READ(89,*) ZDUM,QMINUS(3*(J1-1)+1),QMINUS(3*(J1-1)+2),QMINUS(3*(J1-1)+3)676:                         READ(89,*) ZDUM,QMINUS(3*(J1-1)+1),QMINUS(3*(J1-1)+2),QMINUS(3*(J1-1)+3)
672:                      ENDDO677:                      ENDDO
673:                   ENDDO678:                   ENDDO
674: 99                CONTINUE679: 99                CONTINUE
675:                   IF (DEBUG) PRINT '(A,G20.10)','Eplus=',EPLUS680:                   IF (DEBUG) PRINT '(A,G20.10)','Eplus=',EPLUS
676:                   IF (DEBUG) PRINT '(A,G20.10)','Eminus=',Eminus681:                   IF (DEBUG) PRINT '(A,G20.10)','Eminus=',Eminus
 682:                   PRINT '(A,G20.10,A,G20.10)',' tryconnect> E+=',Eplus,'                      E-=',Eminus
677:                   CLOSE(89)683:                   CLOSE(89)
678:                ENDIF684:                ENDIF
679:                DEALLOCATE(TS(I)%DATA%VECS)685:                DEALLOCATE(TS(I)%DATA%VECS)
680: ! AMBER 12686: ! AMBER 12
681:                IF (AMBER12T.AND.NOCISTRANS) THEN687:                IF (AMBER12T.AND.NOCISTRANS) THEN
682:                    GOODSTRUCTURE1=.TRUE.688:                    GOODSTRUCTURE1=.TRUE.
683:                    GOODSTRUCTURE2=.TRUE.689:                    GOODSTRUCTURE2=.TRUE.
684: ! Check for chiral inversions in DNA/RNA, since cis/trans refers to the substituents on the ribose rings.690: ! Check for chiral inversions in DNA/RNA, since cis/trans refers to the substituents on the ribose rings.
685:                  IF(NOCISTRANSRNA.OR.NOCISTRANSDNA) THEN691:                  IF(NOCISTRANSRNA.OR.NOCISTRANSDNA) THEN
686:                    CALL CHIRALITY_CHECK(QPLUS, GOODSTRUCTURE1)692:                    CALL CHIRALITY_CHECK(QPLUS, GOODSTRUCTURE1)


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hdiff - version: 2.1.0