hdiff output

r30521/newmindist.f90 2016-05-26 15:30:11.540087828 +0100 r30520/newmindist.f90 2016-05-26 15:30:11.748090729 +0100
403: !  Translate the RB coordinates to the centre of coordinates of RA.403: !  Translate the RB coordinates to the centre of coordinates of RA.
404: !404: !
405:       DO J1=1,NSIZE405:       DO J1=1,NSIZE
406:          RB(3*(J1-1)+1)=RB(3*(J1-1)+1)-CMXB+CMXA+XSHIFT406:          RB(3*(J1-1)+1)=RB(3*(J1-1)+1)-CMXB+CMXA+XSHIFT
407:          RB(3*(J1-1)+2)=RB(3*(J1-1)+2)-CMYB+CMYA+YSHIFT407:          RB(3*(J1-1)+2)=RB(3*(J1-1)+2)-CMYB+CMYA+YSHIFT
408:          RB(3*(J1-1)+3)=RB(3*(J1-1)+3)-CMZB+CMZA+ZSHIFT408:          RB(3*(J1-1)+3)=RB(3*(J1-1)+3)-CMZB+CMZA+ZSHIFT
409:       ENDDO409:       ENDDO
410:       !write(*,*) "movetest"410:       !write(*,*) "movetest"
411:       !write(*,*) -CMXB+CMXA+XSHIFT, -CMYB+CMYA+YSHIFT, -CMZB+CMZA+ZSHIFT411:       !write(*,*) -CMXB+CMXA+XSHIFT, -CMYB+CMYA+YSHIFT, -CMZB+CMZA+ZSHIFT
412: 412: 
413:       IF (BULKT.AND. .NOT.REBOXT) THEN413:       !DO J1=1,NSIZE
414:          DO J1=1,NSIZE414:       !   RB(3*(J1-1)+1)=RB(3*(J1-1)+1)-BOXLX*NINT(RB(3*(J1-1)+1)/BOXLX)
415:             RB(3*(J1-1)+1)=RB(3*(J1-1)+1)-BOXLX*NINT(RB(3*(J1-1)+1)/BOXLX)415:       !   RB(3*(J1-1)+2)=RB(3*(J1-1)+2)-BOXLY*NINT(RB(3*(J1-1)+2)/BOXLY)
416:             RB(3*(J1-1)+2)=RB(3*(J1-1)+2)-BOXLY*NINT(RB(3*(J1-1)+2)/BOXLY)416:       !   RB(3*(J1-1)+3)=RB(3*(J1-1)+3)-BOXLZ*NINT(RB(3*(J1-1)+3)/BOXLZ)
417:             RB(3*(J1-1)+3)=RB(3*(J1-1)+3)-BOXLZ*NINT(RB(3*(J1-1)+3)/BOXLZ)417:       !ENDDO
418:          ENDDO 
419:       ENDIF 
420: 418: 
421:       IF (.NOT.BULKT) THEN419:       IF (.NOT.BULKT) THEN
422:          IF (STOCKT) THEN420:          IF (STOCKT) THEN
423:             CALL NEWROTGEOMSTOCK(NATOMS,RB,RMAT,CMXA,CMYA,CMZA)421:             CALL NEWROTGEOMSTOCK(NATOMS,RB,RMAT,CMXA,CMYA,CMZA)
424:          ELSE422:          ELSE
425:             CALL NEWROTGEOM(NSIZE,RB,RMAT,CMXA,CMYA,CMZA)423:             CALL NEWROTGEOM(NSIZE,RB,RMAT,CMXA,CMYA,CMZA)
426:          ENDIF424:          ENDIF
427:       ENDIF425:       ENDIF
428:    ENDIF426:    ENDIF
429: ENDIF427: ENDIF


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0