hdiff output

r33483/amber_mutations.F90 2017-11-16 17:30:14.985739956 +0000 r33482/amber_mutations.F90 2017-11-16 17:30:15.265743680 +0000
779:         XCA_2(:) = 0.0D0 779:         XCA_2(:) = 0.0D0 
780:         DO J1=1,NATOMS780:         DO J1=1,NATOMS
781:             IF (ATOMDATA(J1)%NAME.EQ.'C') THEN781:             IF (ATOMDATA(J1)%NAME.EQ.'C') THEN
782:                 NDUMMY = NDUMMY + 1782:                 NDUMMY = NDUMMY + 1
783:                 IF (J1.LE.ATOMID) THEN783:                 IF (J1.LE.ATOMID) THEN
784:                     XCA_1(1) = XCA_1(1) + COORDS(3*J1-2)784:                     XCA_1(1) = XCA_1(1) + COORDS(3*J1-2)
785:                     XCA_1(2) = XCA_1(2) + COORDS(3*J1-1)785:                     XCA_1(2) = XCA_1(2) + COORDS(3*J1-1)
786:                     XCA_1(3) = XCA_1(3) + COORDS(3*J1)786:                     XCA_1(3) = XCA_1(3) + COORDS(3*J1)
787:                     IF (NDUMMY.EQ.TERMID) THEN787:                     IF (NDUMMY.EQ.TERMID) THEN
788:                         XCA_1(1) = XCA_1(1)/TERMID788:                         XCA_1(1) = XCA_1(1)/TERMID
789:                         XCA_1(2) = XCA_1(2)/TERMID789:                         XCA_1(1) = XCA_1(1)/TERMID
790:                         XCA_1(3) = XCA_1(3)/TERMID790:                         XCA_1(1) = XCA_1(1)/TERMID
791:                     ENDIF791:                     ENDIF
792:                 ELSE792:                 ELSE
793:                     XCA_2(1) = XCA_2(1) + COORDS(3*J1-2)793:                     XCA_2(1) = XCA_2(1) + COORDS(3*J1-2)
794:                     XCA_2(2) = XCA_2(2) + COORDS(3*J1-1)794:                     XCA_2(2) = XCA_2(2) + COORDS(3*J1-1)
795:                     XCA_2(3) = XCA_2(3) + COORDS(3*J1)795:                     XCA_2(3) = XCA_2(3) + COORDS(3*J1)
796:                 ENDIF796:                 ENDIF
797:             ENDIF797:             ENDIF
798:             IF (NDUMMY.EQ.NRESIDUES) GOTO 760798:             IF (NDUMMY.EQ.NRESIDUES) GOTO 760
799:         END DO799:         END DO
800: 760     CONTINUE800: 760     CONTINUE
801:         XCA_1(1) = XCA_1(1)/(NRESIDUES-TERMID) 
802:         XCA_1(2) = XCA_1(2)/(NRESIDUES-TERMID)801:         XCA_1(2) = XCA_1(2)/(NRESIDUES-TERMID)
803:         XCA_1(3) = XCA_1(3)/(NRESIDUES-TERMID)802:         XCA_1(2) = XCA_1(2)/(NRESIDUES-TERMID)
 803:         XCA_1(2) = XCA_1(2)/(NRESIDUES-TERMID)
804:         !now define the vector between the two centres804:         !now define the vector between the two centres
805:         DIFF12(1) = XCA_2(1) - XCA_1(1)805:         DIFF12(1) = XCA_2(1) - XCA_1(1)
806:         DIFF12(2) = XCA_2(2) - XCA_1(2)806:         DIFF12(2) = XCA_2(2) - XCA_1(2)
807:         DIFF12(3) = XCA_2(3) - XCA_1(3)807:         DIFF12(3) = XCA_2(3) - XCA_1(3)
808:         NORMDIFF = 1.0D0/SQRT(DIFF12(1)**2 + DIFF12(2)**2 + DIFF12(3)**2)808:         NORMDIFF = 1.0D0/SQRT(DIFF12(1)**2 + DIFF12(2)**2 + DIFF12(3)**2)
809:         DIFF12(1) = NORMDIFF * DIFF12(1)809:         DIFF12(1) = NORMDIFF * DIFF12(1)
810:         DIFF12(2) = NORMDIFF * DIFF12(2)810:         DIFF12(2) = NORMDIFF * DIFF12(2)
811:         DIFF12(3) = NORMDIFF * DIFF12(3)811:         DIFF12(3) = NORMDIFF * DIFF12(3)
812:         !now we have the normalised vector pointing along the Calpha centres812:         !now we have the normalised vector pointing along the Calpha centres
813:         XSEP(:) = COORDS(:)813:         XSEP(:) = COORDS(:)
814:         !first recentre coordinates 
815:         DO J1=1,ATOMID 
816:            XSEP(3*J1-2) = COORDS(3*J1-2) - XCA_1(1) 
817:            XSEP(3*J1-1) = COORDS(3*J1-1) - XCA_1(2) 
818:            XSEP(3*J1)   = COORDS(3*J1)   - XCA_1(3) 
819:         END DO 
820:         DO J1=(ATOMID+1),NATOMS814:         DO J1=(ATOMID+1),NATOMS
821:            XSEP(3*J1-2) = COORDS(3*J1-2) - XCA_1(1) + DSEP * DIFF12(1)815:            XSEP(3*J1-2) = COORDS(3*J1-2) + DSEP * DIFF12(1)
822:            XSEP(3*J1-1) = COORDS(3*J1-1) - XCA_1(2) + DSEP * DIFF12(2)816:            XSEP(3*J1-1) = COORDS(3*J1-1) + DSEP * DIFF12(1)
823:            XSEP(3*J1)   = COORDS(3*J1)   - XCA_1(3) + DSEP * DIFF12(3)817:            XSEP(3*J1) = COORDS(3*J1) + DSEP * DIFF12(1)
824:         END DO818:        END DO
825:         CALL AMBER12_ENERGY_AND_GRADIENT(NATOMS, XSEP, ESEP, GRADATOMS, DECOMPOSED_E)819:        CALL AMBER12_ENERGY_AND_GRADIENT(NATOMS, XSEP, ESEP, GRADATOMS, DECOMPOSED_E)
826:         CALL AMBER12_ENERGY_AND_GRADIENT(NATOMS, COORDS, EREAL, GRADATOMS, DECOMPOSED_E)820:        CALL AMBER12_ENERGY_AND_GRADIENT(NATOMS, COORDS, EREAL, GRADATOMS, DECOMPOSED_E)
827:         SCORE = EREAL - ESEP821:        SCORE = EREAL - ESEP
828:      ELSE IF (MODE.EQ.4) THEN822:      ELSE IF (MODE.EQ.4) THEN
829:          IF (.NOT.(ALLOCATED(CA_REFERENCE))) THEN823:          IF (.NOT.(ALLOCATED(CA_REFERENCE))) THEN
830:             ALLOCATE(CA_REFERENCE(3*NRESIDUES))824:             ALLOCATE(CA_REFERENCE(3*NRESIDUES))
831:             CALL CREATE_CA_REF(TERMID)825:             CALL CREATE_CA_REF(TERMID)
832:          END IF826:          END IF
833:          CALL CALPHA_RMSD(SCORE,COORDS)827:          CALL CALPHA_RMSD(SCORE,COORDS)
834:      !helical optimisation for alpha helix828:      !helical optimisation for alpha helix
835:      ELSE IF (MODE.EQ.5) THEN829:      ELSE IF (MODE.EQ.5) THEN
836:          CALL HELICAL_DSSP(SCORE,COORDS,1)830:          CALL HELICAL_DSSP(SCORE,COORDS,1)
837:      !helical optimisation for 3-10 helix831:      !helical optimisation for 3-10 helix


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hdiff - version: 2.1.0