hdiff output

r31720/mc.F 2017-01-21 10:38:11.731364520 +0000 r31719/mc.F 2017-01-21 10:38:12.071393577 +0000
829: !829: !
830: ! csw34> Coordinates are saved so that moves can be undone830: ! csw34> Coordinates are saved so that moves can be undone
831: !831: !
832:                SAVECOORDS(1:3*NATOMS)=COORDS(1:3*NATOMS,JP)832:                SAVECOORDS(1:3*NATOMS)=COORDS(1:3*NATOMS,JP)
833: ! csw34> If you want to look at the effect of moves, you can dump out833: ! csw34> If you want to look at the effect of moves, you can dump out
834: ! the structure BEFORE the move here.834: ! the structure BEFORE the move here.
835: !                 CALL A9DUMPPDB(COORDS(:,JP),"beforemove")835: !                 CALL A9DUMPPDB(COORDS(:,JP),"beforemove")
836: !                 CALL CHARMMDUMP(COORDS(:,JP),'beforemove')836: !                 CALL CHARMMDUMP(COORDS(:,JP),'beforemove')
837:             IF (MACROIONT.AND..NOT.SANDBOXT) THEN837:             IF (MACROIONT.AND..NOT.SANDBOXT) THEN
838:              CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,838:              CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,
839:      1                           nblocks,atomsinblock,STEP(JP))839:      &                           nblocks,atomsinblock,STEP(JP))
840:             ELSE840:             ELSE
841: !841: !
842: ! UNIVERSAL STEP TAKING842: ! UNIVERSAL STEP TAKING
843: !843: !
844: 844: 
845: ! csw34> Rigid body EXPAND moves845: ! csw34> Rigid body EXPAND moves
846:                      IF (RIGIDINIT.AND.EXPANDRIGIDT.AND.DOEXPANDRIGID) THEN846:                      IF (RIGIDINIT.AND.EXPANDRIGIDT.AND.DOEXPANDRIGID) THEN
847:                         CALL GENRIGID_EXPAND(COORDS(:,JP), EXPANDFACTOR) 847:                         CALL GENRIGID_EXPAND(COORDS(:,JP), EXPANDFACTOR) 
848:                      ENDIF848:                      ENDIF
849: ! csw34> Rigid body rotation moves849: ! csw34> Rigid body rotation moves
1130:                         IF (.NOT.DISTOK) COORDS(:,JP)=SAVECOORDS(:)1130:                         IF (.NOT.DISTOK) COORDS(:,JP)=SAVECOORDS(:)
1131:                      ELSE1131:                      ELSE
1132:                         DISTOK=.TRUE.1132:                         DISTOK=.TRUE.
1133:                      ENDIF1133:                      ENDIF
1134:                   ENDDO1134:                   ENDDO
1135: ! AMBER12 step taking1135: ! AMBER12 step taking
1136: ! with macroion model1136: ! with macroion model
1137:                ELSE IF (AMBER12T.AND.MACROIONT) THEN1137:                ELSE IF (AMBER12T.AND.MACROIONT) THEN
1138:                 IF (MACROIONT) THEN1138:                 IF (MACROIONT) THEN
1139:                  CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,1139:                  CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,
1140:      1                                  nblocks,atomsinblock,STEP(JP))1140:      &                                  nblocks,atomsinblock,STEP(JP))
1141:                 END IF1141:                 END IF
1142: ! normal AMBER12 step taking (without MACROION model)              1142: ! normal AMBER12 step taking (without MACROION model)              
1143:                ELSE IF (AMBER12T.AND..NOT.MACROIONT) THEN1143:                ELSE IF (AMBER12T.AND..NOT.MACROIONT) THEN
1144: ! Do group rotation moves1144: ! Do group rotation moves
1145:                   CALL CARTESIAN_SPHERE(COORDS(:,JP), STEP(JP))1145:                   CALL CARTESIAN_SPHERE(COORDS(:,JP), STEP(JP))
1146:                   IF (GROUPROTT.AND.DOGROUPROT) CALL GROUPROTSTEP(JP)1146:                   IF (GROUPROTT.AND.DOGROUPROT) CALL GROUPROTSTEP(JP)
1147:                   IF (DIHEDRALROTT.AND.DODIHEDRALROT) CALL DIHEDRALROTSTEP(DUMMY1,JP,DUMMY2,DUMMY3)1147:                   IF (DIHEDRALROTT.AND.DODIHEDRALROT) CALL DIHEDRALROTSTEP(DUMMY1,JP,DUMMY2,DUMMY3)
1148:                   IF (ROTAMER_MOVET) CALL ROTAMER_STEP(COORDS(:, JP))1148:                   IF (ROTAMER_MOVET) CALL ROTAMER_STEP(COORDS(:, JP))
1149: ! jdf43> MWFILM1149: ! jdf43> MWFILM
1150:                ELSE IF ((MWFILMT).AND.(PERIODIC)) THEN1150:                ELSE IF ((MWFILMT).AND.(PERIODIC)) THEN


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hdiff - version: 2.1.0