hdiff output

r31716/mc.F 2017-01-21 10:38:09.839202280 +0000 r31715/mc.F 2017-01-21 10:38:10.171230834 +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,atomsinblock,STEP(JP))838:                       CALL MACROION_MOVES(J1,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,blockmovet,nblocks,atomsinblock,STEP(JP))
839:              ELSE839:                ELSE
840: !840: !
841: ! UNIVERSAL STEP TAKING841: ! UNIVERSAL STEP TAKING
842: !842: !
843: 843: 
844: ! csw34> Rigid body EXPAND moves844: ! csw34> Rigid body EXPAND moves
845:                      IF (RIGIDINIT.AND.EXPANDRIGIDT.AND.DOEXPANDRIGID) THEN845:                      IF (RIGIDINIT.AND.EXPANDRIGIDT.AND.DOEXPANDRIGID) THEN
846:                         CALL GENRIGID_EXPAND(COORDS(:,JP), EXPANDFACTOR) 846:                         CALL GENRIGID_EXPAND(COORDS(:,JP), EXPANDFACTOR) 
847:                      ENDIF847:                      ENDIF
848: ! csw34> Rigid body rotation moves848: ! csw34> Rigid body rotation moves
849:                      IF (RIGIDINIT.AND.ROTATERIGIDT.AND.DOROTATERIGID) THEN849:                      IF (RIGIDINIT.AND.ROTATERIGIDT.AND.DOROTATERIGID) THEN
850:                         CALL GENRIGID_ROTATE(COORDS(:,JP), ROTATEFACTOR)850:                         CALL GENRIGID_ROTATE(COORDS(:,JP), ROTATEFACTOR)
851:                      ENDIF851:                      ENDIF
852: ! mo361> Rigid body translation moves852: ! mo361> Rigid body translation moves
853:                      IF (RIGIDINIT.AND.TRANSLATERIGIDT.AND.DOTRANSLATERIGID) THEN853:                      IF (RIGIDINIT.AND.TRANSLATERIGIDT.AND.DOTRANSLATERIGID) THEN
854:                         CALL GENRIGID_TRANSLATE(COORDS(:,JP),TRANSLATEFACTOR)854:                         CALL GENRIGID_TRANSLATE(COORDS(:,JP),TRANSLATEFACTOR)
855:                      ENDIF855:                      ENDIF
856:                      IF (RIGIDINIT.AND.ROTATEHINGET.AND.DOROTATEHINGE) THEN856:                      IF (RIGIDINIT.AND.ROTATEHINGET.AND.DOROTATEHINGE) THEN
857:                         CALL HINGE_ROTATE(COORDS(:,JP), HINGEROTATEFACTOR)857:                         CALL HINGE_ROTATE(COORDS(:,JP), HINGEROTATEFACTOR)
858:                      ENDIF858:                      ENDIF
859:              END IF859:                END IF
860: !860: !
861: ! CHARMM STEP TAKING861: ! CHARMM STEP TAKING
862: !862: !
863:                IF (CHRMMT) THEN863:                IF (CHRMMT) THEN
864:                   IF (CHMDT.AND.MOD(J1,CHMDFREQ).EQ.0) THEN864:                   IF (CHMDT.AND.MOD(J1,CHMDFREQ).EQ.0) THEN
865:                      CALL CHMD(JP)865:                      CALL CHMD(JP)
866:                   ELSE866:                   ELSE
867:                      IF (CHRIGIDTRANST.AND.MOD(J1,FTRANS).EQ.0) CALL MKRIGIDTRANS(JP)867:                      IF (CHRIGIDTRANST.AND.MOD(J1,FTRANS).EQ.0) CALL MKRIGIDTRANS(JP)
868:                      IF (CHRIGIDROTT.AND.MOD(J1,FROT).EQ.0) CALL MKRIGIDROT(JP)868:                      IF (CHRIGIDROTT.AND.MOD(J1,FROT).EQ.0) CALL MKRIGIDROT(JP)
869:                      IF (MOD(J1,CHFREQ).EQ.0) THEN869:                      IF (MOD(J1,CHFREQ).EQ.0) THEN


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hdiff - version: 2.1.0