c c c ################################################################ c ## COPYRIGHT (C) 2006 by Michael Schnieders & Jay W. Ponder ## c ## All Rights Reserved ## c ################################################################ c c ############################################################### c ## ## c ## neigh.i -- pairwise neighbor list indices and storage ## c ## ## c ############################################################### c c c lbuffer width of the neighbor list buffer region c lbuf2 square of half the neighbor list buffer width c vbuf2 square of vdw cutoff plus neighbor list buffer c cbuf2 square of charge cutoff plus neighbor list buffer c mbuf2 square of multipole cutoff plus neighbor list buffer c vbufx square of vdw cutoff plus twice the list buffer c cbufx square of charge cutoff plus twice the list buffer c mbufx square of multipole cutoff plus twice the list buffer c xvold x-coordinate at last vdw neighbor list update c yvold y-coordinate at last vdw neighbor list update c zvold z-coordinate at last vdw neighbor list update c xcold x-coordinate at last charge neighbor list update c ycold y-coordinate at last charge neighbor list update c zcold z-coordinate at last charge neighbor list update c xmold x-coordinate at last multipole neighbor list update c ymold y-coordinate at last multipole neighbor list update c zmold z-coordinate at last multipole neighbor list update c nvlst number of sites in list for each vdw site c vlst site numbers in neighbor list of each vdw site c nelst number of sites in list for each electrostatic site c elst site numbers in list of each electrostatic site c dovlst logical flag to rebuild vdw neighbor list c doclst logical flag to rebuild charge neighbor list c domlst logical flag to rebuild multipole neighbor list c c integer, pointer :: nvlst(:) integer, pointer :: vlst(:,:) integer, pointer :: nelst(:) integer, pointer :: elst(:,:) real*8 lbuffer,lbuf2 real*8 vbuf2,cbuf2,mbuf2 real*8 vbufx,cbufx,mbufx real*8, pointer :: xvold(:) real*8, pointer :: yvold(:) real*8, pointer :: zvold(:) real*8, pointer :: xcold(:) real*8, pointer :: ycold(:) real*8, pointer :: zcold(:) real*8, pointer :: xmold(:) real*8, pointer :: ymold(:) real*8, pointer :: zmold(:) logical dovlst,doclst,domlst common /neigh/ lbuffer,lbuf2,vbuf2,cbuf2,mbuf2,vbufx,cbufx,mbufx, & xvold,yvold,zvold,xcold,ycold,zcold,xmold,ymold, & zmold,nvlst,vlst,nelst,elst,dovlst,doclst,domlst