hdiff output

r29297/keywords.f 2015-11-17 23:32:50.748380671 +0000 r29296/keywords.f 2015-11-17 23:32:50.944383299 +0000
1027:                CALL READA(AMBERSTR)1027:                CALL READA(AMBERSTR)
1028:                IF (FILTH2 .NE. 0) THEN1028:                IF (FILTH2 .NE. 0) THEN
1029:                   WRITE(OTEMP, *) FILTH21029:                   WRITE(OTEMP, *) FILTH2
1030:                   WRITE(OSTRING,'(A)') TRIM(ADJUSTL(AMBERSTR))//'.'//TRIM(ADJUSTL(OTEMP))1030:                   WRITE(OSTRING,'(A)') TRIM(ADJUSTL(AMBERSTR))//'.'//TRIM(ADJUSTL(OTEMP))
1031:                   WRITE(*,*) 'ostring=', OSTRING1031:                   WRITE(*,*) 'ostring=', OSTRING
1032:                ELSE1032:                ELSE
1033:                   WRITE(OSTRING,'(A)') TRIM(ADJUSTL(AMBERSTR))1033:                   WRITE(OSTRING,'(A)') TRIM(ADJUSTL(AMBERSTR))
1034:                END IF1034:                END IF
1035:                WRITE(*,'(A)') ' keywords> input coordinates for AMBER12 system will be read from ', OSTRING1035:                WRITE(*,'(A)') ' keywords> input coordinates for AMBER12 system will be read from ', OSTRING
1036:                OPEN(UNIT=3827, FILE=TRIM(ADJUSTL(OSTRING)), STATUS='UNKNOWN')1036:                OPEN(UNIT=3827, FILE=TRIM(ADJUSTL(OSTRING)), STATUS='UNKNOWN')
1037:                IF (NITEMS == 3) THEN1037:                DO I = 1, NATOMS
1038:                   CALL READA(AMBERSTR)1038:                   READ(3827, *) Q(3*I-2:3*I)
1039:                   IF (TRIM(ADJUSTL(AMBERSTR)) == 'inpcrd') THEN1039:                END DO
1040:                      WRITE(*,'(A)') ' keywords> reading in AMBER restart format' 
1041:                      CALL AMBER12_GET_COORDS(NATOMS, Q(1:3*NATOMS)) 
1042:                   ELSE 
1043:                      WRITE(*,'(A)') ' keywords> reading in xyz format' 
1044:                      DO I = 1, NATOMS 
1045:                         READ(3827, *) Q(3*I-2:3*I) 
1046:                      END DO 
1047:                   END IF 
1048:                ELSE 
1049:                   WRITE(*,'(A)') ' keywords> reading in xyz format' 
1050:                   DO I = 1, NATOMS 
1051:                      READ(3827, *) Q(3*I-2:3*I) 
1052:                   END DO 
1053:                END IF 
1054:                CLOSE(3827)1040:                CLOSE(3827)
1055:             ELSE1041:             ELSE
1056:                CALL AMBER12_GET_COORDS(NATOMS, Q(1:3*NATOMS))1042:                CALL AMBER12_GET_COORDS(NATOMS, Q(1:3*NATOMS))
1057:             END IF1043:             END IF
1058: ! Store atom names in ZSYM1044: ! Store atom names in ZSYM
1059:             ZSYM(1:NATOMS) = AMBER12_ATOMS(1:NATOMS) % NAME1045:             ZSYM(1:NATOMS) = AMBER12_ATOMS(1:NATOMS) % NAME
1060: ! Store atom masses in ATMASS1046: ! Store atom masses in ATMASS
1061:             IF (.NOT.ALLOCATED(ATMASS)) ALLOCATE(ATMASS(NATOMS))1047:             IF (.NOT.ALLOCATED(ATMASS)) ALLOCATE(ATMASS(NATOMS))
1062:             ATMASS(1:NATOMS) = AMBER12_ATOMS(1:NATOMS) % MASS1048:             ATMASS(1:NATOMS) = AMBER12_ATOMS(1:NATOMS) % MASS
1063: ! Turn on chirality and cis/trans checks by default1049: ! Turn on chirality and cis/trans checks by default


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hdiff - version: 2.1.0