hdiff output

r29886/nnutils.f90 2016-03-16 18:32:46.818580170 +0000 r29885/nnutils.f90 2016-03-16 18:32:47.010582145 +0000
1076: 1076: 
1077:      SUBROUTINE RWG(WHAT,GUESS,NITER)1077:      SUBROUTINE RWG(WHAT,GUESS,NITER)
1078:           USE PORFUNCS1078:           USE PORFUNCS
1079:           USE KEY,ONLY: FILTH,FILTHSTR,UNRST,STOCKT,AMHT,SEQ,NUMGLY,STOCKAAT, RBAAT,NTSITES, GTHOMSONT, NGTHORI, PERMGUESS, &1079:           USE KEY,ONLY: FILTH,FILTHSTR,UNRST,STOCKT,AMHT,SEQ,NUMGLY,STOCKAAT, RBAAT,NTSITES, GTHOMSONT, NGTHORI, PERMGUESS, &
1080:   &                     BULKT, NRBTRIES, NABT,TWOD, RIGIDBODY, VARIABLES1080:   &                     BULKT, NRBTRIES, NABT,TWOD, RIGIDBODY, VARIABLES
1081:           USE COMMONS, ONLY: ZSYM, NRBSITES, PARAM1,PARAM2,PARAM3, NRBSITES, DEBUG1081:           USE COMMONS, ONLY: ZSYM, NRBSITES, PARAM1,PARAM2,PARAM3, NRBSITES, DEBUG
1082:           USE INTCOMMONS, ONLY : DESMINT1082:           USE INTCOMMONS, ONLY : DESMINT
1083:           USE NEBDATA1083:           USE NEBDATA
1084:           USE AMHGLOBALS, ONLY : NMRES1084:           USE AMHGLOBALS, ONLY : NMRES
1085:           USE KEYNEB,ONLY: NIMAGE,XYZFILE,RBXYZFILE,GUESSFILE1085:           USE KEYNEB,ONLY: NIMAGE,XYZFILE,RBXYZFILE,GUESSFILE
1086:           USE GENRIGID 
1087:           IMPLICIT NONE1086:           IMPLICIT NONE
1088: 1087: 
1089:           CHARACTER,INTENT(IN) :: WHAT1088:           CHARACTER,INTENT(IN) :: WHAT
1090:           LOGICAL,INTENT(IN) :: GUESS1089:           LOGICAL,INTENT(IN) :: GUESS
1091:           INTEGER,INTENT(IN) :: NITER1090:           INTEGER,INTENT(IN) :: NITER
1092: 1091: 
1093:           INTEGER :: EOF,J1,J2,J3,J4,GLY_COUNT1092:           INTEGER :: EOF,J1,J2,J3,J4,GLY_COUNT
1094:           CHARACTER(LEN=80) :: FILENAME,FILENAME2,DUMMYS,DUMMYS21093:           CHARACTER(LEN=80) :: FILENAME,FILENAME2,DUMMYS,DUMMYS2
1095:           DOUBLE PRECISION :: PEPCOORDS(3*NATOMS-6), STXYZ(3*NTSITES)1094:           DOUBLE PRECISION :: PEPCOORDS(3*NATOMS-6), STXYZ(3*NTSITES)
1096: 1095: 
1097: ! hk2861096: ! hk286
1098:           DOUBLE PRECISION :: TMPCOORDS(9*NATOMS/2), XRIGIDCOORDS(DEGFREEDOMS), RMAT(3,3), D, DIST21097:           DOUBLE PRECISION :: TMPCOORDS(9*NATOMS/2), RMAT(3,3), D, DIST2
1099: 1098: 
1100:           IF (FILTH.EQ.0) THEN1099:           IF (FILTH.EQ.0) THEN
1101:              FILENAME=XYZFILE1100:              FILENAME=XYZFILE
1102:              FILENAME2='neb.path.unr.xyz'1101:              FILENAME2='neb.path.unr.xyz'
1103:              IF (GUESS) FILENAME=GUESSFILE1102:              IF (GUESS) FILENAME=GUESSFILE
1104:              IF (RBAAT) FILENAME2=RBXYZFILE1103:              IF (RBAAT) FILENAME2=RBXYZFILE
1105:           ELSE1104:           ELSE
1106:              FILENAME=TRIM(XYZFILE)//'.'//TRIM(ADJUSTL(FILTHSTR))1105:              FILENAME=TRIM(XYZFILE)//'.'//TRIM(ADJUSTL(FILTHSTR))
1107:              FILENAME2='neb.path.unr.xyz.'//TRIM(ADJUSTL(FILTHSTR))1106:              FILENAME2='neb.path.unr.xyz.'//TRIM(ADJUSTL(FILTHSTR))
1108:              IF (GUESS) FILENAME=TRIM(GUESSFILE) !  //'.'//TRIM(ADJUSTL(FILTHSTR))1107:              IF (GUESS) FILENAME=TRIM(GUESSFILE) !  //'.'//TRIM(ADJUSTL(FILTHSTR))
1128:                   ENDDO1127:                   ENDDO
1129:                ELSEIF (STOCKT .OR. STOCKAAT) THEN1128:                ELSEIF (STOCKT .OR. STOCKAAT) THEN
1130:                   DO J2=1,NIMAGE+21129:                   DO J2=1,NIMAGE+2
1131:                      WRITE(993,'(i4/)') (natoms/2)1130:                      WRITE(993,'(i4/)') (natoms/2)
1132:                      DO J1=1,(natoms/2)1131:                      DO J1=1,(natoms/2)
1133:                         WRITE(993,'(a5,1x,6f20.10)') ZSYM((j1+2)/3), &1132:                         WRITE(993,'(a5,1x,6f20.10)') ZSYM((j1+2)/3), &
1134:                              & XYZ((J2-1)*NOPT+3*(J1-1)+1), XYZ((J2-1)*NOPT+3*(J1-1)+2), XYZ((J2-1)*NOPT+3*(J1-1)+3), &1133:                              & XYZ((J2-1)*NOPT+3*(J1-1)+1), XYZ((J2-1)*NOPT+3*(J1-1)+2), XYZ((J2-1)*NOPT+3*(J1-1)+3), &
1135:   &    XYZ((J2-1)*NOPT+3*((natoms/2)+J1-1)+1), XYZ((J2-1)*NOPT+3*((natoms/2)+J1-1)+2), XYZ((J2-1)*NOPT+3*((natoms/2)+J1-1)+3)1134:   &    XYZ((J2-1)*NOPT+3*((natoms/2)+J1-1)+1), XYZ((J2-1)*NOPT+3*((natoms/2)+J1-1)+2), XYZ((J2-1)*NOPT+3*((natoms/2)+J1-1)+3)
1136:                      ENDDO1135:                      ENDDO
1137:                   ENDDO1136:                   ENDDO
 1137:     ! sn402: eventually edit here so that only the RB coords are output? Or output in atomistic?
1138:                ELSEIF (RBAAT .AND. (.NOT. STOCKAAT)) THEN1138:                ELSEIF (RBAAT .AND. (.NOT. STOCKAAT)) THEN
1139:                   OPEN(UNIT=114,FILE=FILENAME2,STATUS='unknown')1139:                   OPEN(UNIT=114,FILE=FILENAME2,STATUS='unknown')
1140:                   DO J2=1,NIMAGE+21140:                   DO J2=1,NIMAGE+2
1141:                      WRITE(993,'(i4/)') NATOMS/21141:                      WRITE(993,'(i4/)') NATOMS/2
1142:                      DO J1=1,(NATOMS/2)1142:                      DO J1=1,(NATOMS/2)
1143:                         WRITE(993,'(a5,1x,3f20.10)') 'O', &1143:                         WRITE(993,'(a5,1x,3f20.10)') 'O', &
1144:                              & XYZ((J2-1)*NOPT+3*(J1-1)+1), XYZ((J2-1)*NOPT+3*(J1-1)+2), XYZ((J2-1)*NOPT+3*(J1-1)+3)1144:                              & XYZ((J2-1)*NOPT+3*(J1-1)+1), XYZ((J2-1)*NOPT+3*(J1-1)+2), XYZ((J2-1)*NOPT+3*(J1-1)+3)
1145:                      ENDDO1145:                      ENDDO
1146:                      CALL SITEPOS(XYZ((J2-1)*NOPT+1:J2*NOPT),STXYZ)1146:                      CALL SITEPOS(XYZ((J2-1)*NOPT+1:J2*NOPT),STXYZ)
1147:                      WRITE(114,'(i4/)') (NATOMS/2)*NRBSITES1147:                      WRITE(114,'(i4/)') (NATOMS/2)*NRBSITES
1177:      &                                  XYZ((J2-1)*NOPT+9*(J1-1)+6-GLY_COUNT*3)1177:      &                                  XYZ((J2-1)*NOPT+9*(J1-1)+6-GLY_COUNT*3)
1178:           WRITE(993,'(a5,1x,3f20.10)') 'O    ',XYZ((J2-1)*NOPT+9*(J1-1)+7-GLY_COUNT*3),XYZ((J2-1)*NOPT+9*(J1-1)+8-GLY_COUNT*3), &1178:           WRITE(993,'(a5,1x,3f20.10)') 'O    ',XYZ((J2-1)*NOPT+9*(J1-1)+7-GLY_COUNT*3),XYZ((J2-1)*NOPT+9*(J1-1)+8-GLY_COUNT*3), &
1179:      &                                  XYZ((J2-1)*NOPT+9*(J1-1)+9-GLY_COUNT*3)1179:      &                                  XYZ((J2-1)*NOPT+9*(J1-1)+9-GLY_COUNT*3)
1180:               ENDIF1180:               ENDIF
1181:           ENDDO1181:           ENDDO
1182: 1182: 
1183:                ENDDO1183:                ENDDO
1184: 1184: 
1185:                 ELSE1185:                 ELSE
1186:                   DO J2=1,NIMAGE+21186:                   DO J2=1,NIMAGE+2
1187:                      IF(RIGIDINIT .AND. (.NOT.ATOMRIGIDCOORDT)) THEN  ! output in cartesian coordinates for vmd 
1188:                         XRIGIDCOORDS(:) = xyz((j2-1)*NOPT+1:j2*NOPT+DEGFREEDOMS) 
1189:                         CALL TRANSFORMRIGIDTOC(1,NRIGIDBODY,xyz((j2-1)*NOPT+1:j2*NOPT),XRIGIDCOORDS) 
1190:                      ENDIF 
1191: ! hk2861187: ! hk286
1192:                      IF (GTHOMSONT) THEN1188:                      IF (GTHOMSONT) THEN
1193:                         CALL GTHOMSONANGTOC(TMPCOORDS,xyz((j2-1)*NOPT+1:j2*NOPT),NGTHORI)                      1189:                         CALL GTHOMSONANGTOC(TMPCOORDS,xyz((j2-1)*NOPT+1:j2*NOPT),NGTHORI)                      
1194:                         WRITE(993,'(i4/)') NGTHORI1190:                         WRITE(993,'(i4/)') NGTHORI
1195:                         WRITE(993,'(a5,1x,3f20.10)') ("C", TMPCOORDS(3*J1-2:3*J1), J1=1,NGTHORI)1191:                         WRITE(993,'(a5,1x,3f20.10)') ("C", TMPCOORDS(3*J1-2:3*J1), J1=1,NGTHORI)
1196:                      ELSE1192:                      ELSE
1197:                         WRITE(993,'(i4/)') natoms1193:                         WRITE(993,'(i4/)') natoms
1198:                         IF (VARIABLES) THEN1194:                         IF (VARIABLES) THEN
1199:                            DO J1=1,NOPT1195:                            DO J1=1,NOPT
1200:                               WRITE(993,'(a5,1x,f20.10)') '  ',XYZ(J1)1196:                               WRITE(993,'(a5,1x,f20.10)') '  ',XYZ(J1)


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hdiff - version: 2.1.0