hdiff output

r29251/tryconnect.f90 2015-11-17 23:32:44.328294569 +0000 r29250/tryconnect.f90 2015-11-17 23:32:44.520297144 +0000
700:                     CYCLE700:                     CYCLE
701:                    END IF701:                    END IF
702:                  END IF702:                  END IF
703:                END IF703:                END IF
704:                IF ((CHECKCHIRALT.OR.SETCHIRAL).AND.AMBER12T) THEN704:                IF ((CHECKCHIRALT.OR.SETCHIRAL).AND.AMBER12T) THEN
705:                   GOODSTRUCTURE1=.TRUE.705:                   GOODSTRUCTURE1=.TRUE.
706:                   GOODSTRUCTURE2=.TRUE.706:                   GOODSTRUCTURE2=.TRUE.
707:                   CALL CHIRALITY_CHECK(QMINUS, GOODSTRUCTURE1)707:                   CALL CHIRALITY_CHECK(QMINUS, GOODSTRUCTURE1)
708:                   CALL CHIRALITY_CHECK(QPLUS, GOODSTRUCTURE2)708:                   CALL CHIRALITY_CHECK(QPLUS, GOODSTRUCTURE2)
709:                   IF ((.NOT.GOODSTRUCTURE1).OR.(.NOT.GOODSTRUCTURE2)) THEN709:                   IF ((.NOT.GOODSTRUCTURE1).OR.(.NOT.GOODSTRUCTURE2)) THEN
710:                     WRITE(*,'(A)') ' tryconnect> Chirality inversion detected in at least one of the carbon centres, rejecting'710:                     WRITE(*,'(A)') ' connect> Chirality inversion detected in at least one of the carbon centres, rejecting'
711:                     DEALLOCATE(TS(I)%DATA%EVALMIN)711:                     DEALLOCATE(TS(I)%DATA%EVALMIN)
712:                     DEALLOCATE(QPLUS,QMINUS,EPLUS,EMINUS)712:                     DEALLOCATE(QPLUS,QMINUS,EPLUS,EMINUS)
713:                     TS(I)%DATA%BAD=.TRUE.713:                     TS(I)%DATA%BAD=.TRUE.
714:                     CYCLE714:                     CYCLE
715:                   ENDIF715:                   ENDIF
716:                ENDIF716:                ENDIF
717: ! AMBER 9717: ! AMBER 9
718:                IF ((AMBERT.OR.NABT).AND.NOCISTRANS) THEN718:                IF ((AMBERT.OR.NABT).AND.NOCISTRANS) THEN
719:                  IF(NOCISTRANSRNA) THEN719:                  IF(NOCISTRANSRNA) THEN
720:                    CALL CHECK_CISTRANS_RNA(QPLUS,NATOMS,ZSYM,GOODSTRUCTURE1)720:                    CALL CHECK_CISTRANS_RNA(QPLUS,NATOMS,ZSYM,GOODSTRUCTURE1)
770:                     DEALLOCATE(QPLUS,QMINUS,EPLUS,EMINUS)770:                     DEALLOCATE(QPLUS,QMINUS,EPLUS,EMINUS)
771:                     TS(I)%DATA%BAD=.TRUE.771:                     TS(I)%DATA%BAD=.TRUE.
772:                     CYCLE772:                     CYCLE
773:                    END IF773:                    END IF
774:                  END IF774:                  END IF
775:                END IF775:                END IF
776:                IF (CHECKCHIRALT.AND.(AMBERT.OR.NABT)) THEN776:                IF (CHECKCHIRALT.AND.(AMBERT.OR.NABT)) THEN
777:                   CALL CHECK_CHIRALITY(QMINUS,NATOMS,GOODSTRUCTURE1)777:                   CALL CHECK_CHIRALITY(QMINUS,NATOMS,GOODSTRUCTURE1)
778:                   CALL CHECK_CHIRALITY(QPLUS,NATOMS,GOODSTRUCTURE2)778:                   CALL CHECK_CHIRALITY(QPLUS,NATOMS,GOODSTRUCTURE2)
779:                   IF (.NOT.GOODSTRUCTURE1.OR..NOT.GOODSTRUCTURE2) THEN779:                   IF (.NOT.GOODSTRUCTURE1.OR..NOT.GOODSTRUCTURE2) THEN
780:                     WRITE(*,'(A)') ' tryconnect> Chirality inversion detected in at least one of the carbon centres, rejecting'780:                     WRITE(*,'(A)') ' connect> Chirality inversion detected in at least one of the carbon centres, rejecting'
781:                     DEALLOCATE(TS(I)%DATA%EVALMIN)781:                     DEALLOCATE(TS(I)%DATA%EVALMIN)
782:                     DEALLOCATE(QPLUS,QMINUS,EPLUS,EMINUS)782:                     DEALLOCATE(QPLUS,QMINUS,EPLUS,EMINUS)
783:                     TS(I)%DATA%BAD=.TRUE.783:                     TS(I)%DATA%BAD=.TRUE.
784:                     CYCLE784:                     CYCLE
785:                   ENDIF785:                   ENDIF
786:                ENDIF786:                ENDIF
787: !mo361> Discard transition state if any chiral atoms are inverted compared to finish structure. 787: !mo361> Discard transition state if any chiral atoms are inverted compared to finish structure. 
788:                IF (SETCHIRAL.AND.(AMBERT .OR. NABT)) THEN788:                IF (SETCHIRAL.AND.(AMBERT .OR. NABT)) THEN
789:                   CALL SET_CHECK_CHIRAL(QPLUS,NATOMS,GOODSTRUCTURE1,CHIARRAY2)789:                   CALL SET_CHECK_CHIRAL(QPLUS,NATOMS,GOODSTRUCTURE1,CHIARRAY2)
790:                   CHIARRAY2=CHIARRAY1-CHIARRAY2790:                   CHIARRAY2=CHIARRAY1-CHIARRAY2
791:                   GOODSTRUCTURE1=.TRUE.791:                   GOODSTRUCTURE1=.TRUE.
792:                   DO J1=1,NATOMS792:                   DO J1=1,NATOMS
793:                      IF (CHIARRAY2(J1)/=0) THEN793:                      IF (CHIARRAY2(J1)/=0) THEN
794:                         GOODSTRUCTURE1=.FALSE.794:                         GOODSTRUCTURE1=.FALSE.
795:                         WRITE(*,'(A,I6)') ' tryconnect> chirality inversion at ', J1795:                         WRITE(*,'(A,I6)') ' connect> chirality inversion at ', J1
796:                      ENDIF796:                      ENDIF
797:                   ENDDO797:                   ENDDO
798: 798: 
799:                   CALL SET_CHECK_CHIRAL(QMINUS,NATOMS,GOODSTRUCTURE2,CHIARRAY2)799:                   CALL SET_CHECK_CHIRAL(QMINUS,NATOMS,GOODSTRUCTURE2,CHIARRAY2)
800:                   CHIARRAY2=CHIARRAY1-CHIARRAY2800:                   CHIARRAY2=CHIARRAY1-CHIARRAY2
801:                   GOODSTRUCTURE1=.TRUE.801:                   GOODSTRUCTURE1=.TRUE.
802:                   DO J1=1,NATOMS802:                   DO J1=1,NATOMS
803:                      IF (CHIARRAY2(J1)/=0) THEN803:                      IF (CHIARRAY2(J1)/=0) THEN
804:                         GOODSTRUCTURE1=.FALSE.804:                         GOODSTRUCTURE1=.FALSE.
805:                         WRITE(*,'(A,I6)') ' tryconnect> chirality inversion at ', J1805:                         WRITE(*,'(A,I6)') ' tryconnect> chirality inversion at ', J1
806:                      ENDIF806:                      ENDIF
807:                   ENDDO807:                   ENDDO
808:                   IF (.NOT.GOODSTRUCTURE1.OR..NOT.GOODSTRUCTURE2) THEN808:                   IF (.NOT.GOODSTRUCTURE1.OR..NOT.GOODSTRUCTURE2) THEN
809:                     WRITE(*,'(A)') ' tryconnect> Chirality inversion detected in at least one of the carbon centres, rejecting'809:                     WRITE(*,'(A)') ' connect> Chirality inversion detected in at least one of the carbon centres, rejecting'
810:                     DEALLOCATE(TS(I)%DATA%EVALMIN)810:                     DEALLOCATE(TS(I)%DATA%EVALMIN)
811:                     DEALLOCATE(QPLUS,QMINUS,EPLUS,EMINUS)811:                     DEALLOCATE(QPLUS,QMINUS,EPLUS,EMINUS)
812:                     TS(I)%DATA%BAD=.TRUE.812:                     TS(I)%DATA%BAD=.TRUE.
813:                     CYCLE813:                     CYCLE
814:                   ENDIF814:                   ENDIF
815:                ENDIF815:                ENDIF
816: 816: 
817: ! hk286 - QPLUS already in atom coordinates817: ! hk286 - QPLUS already in atom coordinates
818: ! hk286 - QMINUS already in atom coordinates818: ! hk286 - QMINUS already in atom coordinates
819:                AMIDEFAIL=.FALSE.819:                AMIDEFAIL=.FALSE.


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hdiff - version: 2.1.0