hdiff output

r31598/keywords.f 2016-12-07 14:30:13.663980128 +0000 r31597/keywords.f 2016-12-07 14:30:13.923983511 +0000
146:          DOUBLE PRECISION LPI146:          DOUBLE PRECISION LPI
147:          INTEGER DATA_UNIT147:          INTEGER DATA_UNIT
148:          CHARACTER(LEN=13) :: AAOPTION148:          CHARACTER(LEN=13) :: AAOPTION
149:          CHARACTER(LEN=20) :: AMBERSTR149:          CHARACTER(LEN=20) :: AMBERSTR
150: 150: 
151:          INTEGER :: MAXNSETS151:          INTEGER :: MAXNSETS
152: 152: 
153:          DOUBLE PRECISION :: DUMMY_FRQCONV  ! sn402: Used to ensure that the FRQCONV keyword always overrides153:          DOUBLE PRECISION :: DUMMY_FRQCONV  ! sn402: Used to ensure that the FRQCONV keyword always overrides
154:                                             ! the default value for a potential154:                                             ! the default value for a potential
155: 155: 
156:          CHARACTER(LEN=10) :: OPEP_DUMMY,OPEP_DUMMY2156:          CHARACTER(LEN=10) :: OPEP_DUMMY
157: 157: 
158:          LPI=3.14159265358979323846264338327950288419716939937510D0158:          LPI=3.14159265358979323846264338327950288419716939937510D0
159:          AAA=0159:          AAA=0
160:          AAB=0160:          AAB=0
161:          ABB=0161:          ABB=0
162:          PAA=0162:          PAA=0
163:          PAB=0163:          PAB=0
164:          PBB=0164:          PBB=0
165:          QAA=0165:          QAA=0
166:          QAB=0166:          QAB=0
4867: 4867: 
4868:          ELSE IF (WORD.EQ.'OPEP') THEN4868:          ELSE IF (WORD.EQ.'OPEP') THEN
4869:             OPEPT=.TRUE.4869:             OPEPT=.TRUE.
4870:             CALL READA(OPEP_DUMMY)4870:             CALL READA(OPEP_DUMMY)
4871:             IF (OPEP_DUMMY.EQ.'RNA') THEN4871:             IF (OPEP_DUMMY.EQ.'RNA') THEN
4872:                OPEP_RNAT = .TRUE.4872:                OPEP_RNAT = .TRUE.
4873:                WRITE(*,'(A)') 'keyword> RNA simulation using OPEP'4873:                WRITE(*,'(A)') 'keyword> RNA simulation using OPEP'
4874:             ELSE4874:             ELSE
4875:                WRITE(*,'(A)') 'keyword> Protein simulation using OPEP'4875:                WRITE(*,'(A)') 'keyword> Protein simulation using OPEP'
4876:             ENDIF4876:             ENDIF
4877:             CALL READA(OPEP_DUMMY2) 
4878:             IF (.NOT.ALLOCATED(ATMASS)) ALLOCATE(ATMASS(NATOMS))4877:             IF (.NOT.ALLOCATED(ATMASS)) ALLOCATE(ATMASS(NATOMS))
4879:             CALL OPEP_INIT(NATOMS,Q(1:3*NATOMS),ATMASS(1:NATOMS),OPEP_RNAT)4878:             CALL OPEP_INIT(NATOMS,Q(1:3*NATOMS),ATMASS(1:NATOMS),OPEP_RNAT)
4880:             4879:             IF (NITEMS == 3) THEN
4881:             IF (OPEP_DUMMY2.EQ.'start') THEN4880:                CALL READA(OPEP_DUMMY)
4882:                IF (FILTH2 .NE. 0) THEN4881:                IF (OPEP_DUMMY.EQ.'start') THEN
4883:                   WRITE(OTEMP, *) FILTH24882:                   IF (FILTH2 .NE. 0) THEN
4884:                   WRITE(OSTRING,'(A)') TRIM(ADJUSTL(OPEP_DUMMY2))//'.'//TRIM(ADJUSTL(OTEMP))4883:                      WRITE(OTEMP, *) FILTH2
4885:                   WRITE(*,*) 'ostring=', OSTRING4884:                      WRITE(OSTRING,'(A)') TRIM(ADJUSTL(AMBERSTR))//'.'//TRIM(ADJUSTL(OTEMP))
4886:                ELSE4885:                      WRITE(*,*) 'ostring=', OSTRING
4887:                   WRITE(OSTRING,'(A)') TRIM(ADJUSTL(OPEP_DUMMY2))4886:                   ELSE
4888:                END IF4887:                      WRITE(OSTRING,'(A)') TRIM(ADJUSTL(AMBERSTR))
4889:                WRITE(*,'(A)') ' keywords> input coordinates for OPEP system will be read from ', OSTRING4888:                   END IF
4890:                OPEN(UNIT=3827, FILE=TRIM(ADJUSTL(OSTRING)),STATUS='UNKNOWN')4889:                   WRITE(*,'(A)') ' keywords> input coordinates for OPEP system will be read from ', OSTRING
4891:                WRITE(*,'(A)') ' keywords> reading in xyz format'4890:                   OPEN(UNIT=3827, FILE=TRIM(ADJUSTL(OSTRING)),STATUS='UNKNOWN')
4892:                DO I = 1, NATOMS4891:                   WRITE(*,'(A)') ' keywords> reading in xyz format'
4893:                   READ(3827, *) Q(3*I-2:3*I)4892:                   DO I = 1, NATOMS
4894:                END DO4893:                      READ(3827, *) Q(3*I-2:3*I)
4895:                CLOSE(3827)4894:                   END DO
4896:             ELSE4895:                   CLOSE(3827)
4897:                WRITE(*,'(A)') ' keywords> reading in pdb format'              4896:                ENDIF
4898:             ENDIF4897:             ENDIF
4899: 4898: 
4900:             !use same frequency conversion as AMBER does4899:             !use same frequency conversion as AMBER does
4901:             IF (DUMMY_FRQCONV .EQ. 0.0D0) THEN4900:             IF (DUMMY_FRQCONV .EQ. 0.0D0) THEN
4902:                FRQCONV = 2.045483D134901:                FRQCONV = 2.045483D13
4903:                WRITE(*,*) "keywords> Set frequency conversion factor to the AMBER default value: ", FRQCONV4902:                WRITE(*,*) "keywords> Set frequency conversion factor to the AMBER default value: ", FRQCONV
4904:                WRITE(*,*) "keywords> This corresponds to frequencies being given in radians/s"4903:                WRITE(*,*) "keywords> This corresponds to frequencies being given in radians/s"
4905:             ELSE4904:             ELSE
4906:                FRQCONV = DUMMY_FRQCONV4905:                FRQCONV = DUMMY_FRQCONV
4907:                WRITE(*,*) "keywords> Set frequency conversion factor to the user-specified value: ", FRQCONV4906:                WRITE(*,*) "keywords> Set frequency conversion factor to the user-specified value: ", FRQCONV


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hdiff - version: 2.1.0