hdiff output

r31722/mc.F 2017-01-21 10:38:13.235492686 +0000 r31721/mc.F 2017-01-21 10:38:13.571521209 +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,nblocks,838:         CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,nblocks,atomsinblock,STEP(JP))
839:      1                              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
851:                         CALL GENRIGID_ROTATE(COORDS(:,JP), ROTATEFACTOR)850:                         CALL GENRIGID_ROTATE(COORDS(:,JP), ROTATEFACTOR)
852:                      ENDIF851:                      ENDIF
853: ! mo361> Rigid body translation moves852: ! mo361> Rigid body translation moves
854:                      IF (RIGIDINIT.AND.TRANSLATERIGIDT.AND.DOTRANSLATERIGID) THEN853:                      IF (RIGIDINIT.AND.TRANSLATERIGIDT.AND.DOTRANSLATERIGID) THEN
855:                         CALL GENRIGID_TRANSLATE(COORDS(:,JP),TRANSLATEFACTOR)854:                         CALL GENRIGID_TRANSLATE(COORDS(:,JP),TRANSLATEFACTOR)
856:                      ENDIF855:                      ENDIF
857:                      IF (RIGIDINIT.AND.ROTATEHINGET.AND.DOROTATEHINGE) THEN856:                      IF (RIGIDINIT.AND.ROTATEHINGET.AND.DOROTATEHINGE) THEN
858:                         CALL HINGE_ROTATE(COORDS(:,JP), HINGEROTATEFACTOR)857:                         CALL HINGE_ROTATE(COORDS(:,JP), HINGEROTATEFACTOR)
859:                      ENDIF858:                      ENDIF
860:                END IF859:              END IF
861: !860: !
862: ! CHARMM STEP TAKING861: ! CHARMM STEP TAKING
863: !862: !
864:                IF (CHRMMT) THEN863:                IF (CHRMMT) THEN
865:                   IF (CHMDT.AND.MOD(J1,CHMDFREQ).EQ.0) THEN864:                   IF (CHMDT.AND.MOD(J1,CHMDFREQ).EQ.0) THEN
866:                      CALL CHMD(JP)865:                      CALL CHMD(JP)
867:                   ELSE866:                   ELSE
868:                      IF (CHRIGIDTRANST.AND.MOD(J1,FTRANS).EQ.0) CALL MKRIGIDTRANS(JP)867:                      IF (CHRIGIDTRANST.AND.MOD(J1,FTRANS).EQ.0) CALL MKRIGIDTRANS(JP)
869:                      IF (CHRIGIDROTT.AND.MOD(J1,FROT).EQ.0) CALL MKRIGIDROT(JP)868:                      IF (CHRIGIDROTT.AND.MOD(J1,FROT).EQ.0) CALL MKRIGIDROT(JP)
870:                      IF (MOD(J1,CHFREQ).EQ.0) THEN869:                      IF (MOD(J1,CHFREQ).EQ.0) 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,nblocks,1138:         CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,nblocks,atomsinblock,STEP(JP))
1140:      1                              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)


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hdiff - version: 2.1.0