hdiff output

r31717/mc.F 2017-01-21 10:38:10.875291272 +0000 r31716/mc.F 2017-01-21 10:38:11.311328599 +0000
827:                ENDIF827:                ENDIF
828: 828: 
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,nblocks,atomsinblock,STEP(JP))
839:      &                           nblocks,atomsinblock,STEP(JP))839:              ELSE
840:             ELSE 
841: !840: !
842: ! UNIVERSAL STEP TAKING841: ! UNIVERSAL STEP TAKING
843: !842: !
844: 843: 
845: ! csw34> Rigid body EXPAND moves844: ! csw34> Rigid body EXPAND moves
846:                      IF (RIGIDINIT.AND.EXPANDRIGIDT.AND.DOEXPANDRIGID) THEN845:                      IF (RIGIDINIT.AND.EXPANDRIGIDT.AND.DOEXPANDRIGID) THEN
847:                         CALL GENRIGID_EXPAND(COORDS(:,JP), EXPANDFACTOR) 846:                         CALL GENRIGID_EXPAND(COORDS(:,JP), EXPANDFACTOR) 
848:                      ENDIF847:                      ENDIF
849: ! csw34> Rigid body rotation moves848: ! csw34> Rigid body rotation moves
850:                      IF (RIGIDINIT.AND.ROTATERIGIDT.AND.DOROTATERIGID) THEN849:                      IF (RIGIDINIT.AND.ROTATERIGIDT.AND.DOROTATERIGID) THEN
1128:                      IF (LOCALSAMPLET) THEN1127:                      IF (LOCALSAMPLET) THEN
1129:                         CALL A9DISTCHECK(COORDS(:,JP),DISTOK)1128:                         CALL A9DISTCHECK(COORDS(:,JP),DISTOK)
1130:                         IF (.NOT.DISTOK) COORDS(:,JP)=SAVECOORDS(:)1129:                         IF (.NOT.DISTOK) COORDS(:,JP)=SAVECOORDS(:)
1131:                      ELSE1130:                      ELSE
1132:                         DISTOK=.TRUE.1131:                         DISTOK=.TRUE.
1133:                      ENDIF1132:                      ENDIF
1134:                   ENDDO1133:                   ENDDO
1135: ! AMBER12 step taking1134: ! AMBER12 step taking
1136: ! with macroion model1135: ! with macroion model
1137:                ELSE IF (AMBER12T.AND.MACROIONT) THEN1136:                ELSE IF (AMBER12T.AND.MACROIONT) THEN
1138:                 IF (MACROIONT) THEN1137:                   IF (MACROIONT) THEN
1139:                  CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,1138:                       CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,nblocks,atomsinblock,STEP(JP))
1140:      &                                  nblocks,atomsinblock,STEP(JP))1139:                   END IF
1141:                 END IF 
1142: ! normal AMBER12 step taking (without MACROION model)              1140: ! normal AMBER12 step taking (without MACROION model)              
1143:                ELSE IF (AMBER12T.AND..NOT.MACROIONT) THEN1141:                ELSE IF (AMBER12T.AND..NOT.MACROIONT) THEN
1144: ! Do group rotation moves1142: ! Do group rotation moves
1145:                   CALL CARTESIAN_SPHERE(COORDS(:,JP), STEP(JP))1143:                   CALL CARTESIAN_SPHERE(COORDS(:,JP), STEP(JP))
1146:                   IF (GROUPROTT.AND.DOGROUPROT) CALL GROUPROTSTEP(JP)1144:                   IF (GROUPROTT.AND.DOGROUPROT) CALL GROUPROTSTEP(JP)
1147:                   IF (DIHEDRALROTT.AND.DODIHEDRALROT) CALL DIHEDRALROTSTEP(DUMMY1,JP,DUMMY2,DUMMY3)1145:                   IF (DIHEDRALROTT.AND.DODIHEDRALROT) CALL DIHEDRALROTSTEP(DUMMY1,JP,DUMMY2,DUMMY3)
1148:                   IF (ROTAMER_MOVET) CALL ROTAMER_STEP(COORDS(:, JP))1146:                   IF (ROTAMER_MOVET) CALL ROTAMER_STEP(COORDS(:, JP))
1149: ! jdf43> MWFILM1147: ! jdf43> MWFILM
1150:                ELSE IF ((MWFILMT).AND.(PERIODIC)) THEN1148:                ELSE IF ((MWFILMT).AND.(PERIODIC)) THEN
1151:                   CALL MWSTEP(COORDS,JP,NPAR,NATOMS,STEP(JP),BOXLX,BOXLY,BOXLZ,LAT)1149:                   CALL MWSTEP(COORDS,JP,NPAR,NATOMS,STEP(JP),BOXLX,BOXLY,BOXLZ,LAT)


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0