c--------------------------------------------------- c parameters for qdiff4.f and subroutines c--------------------------------------------------- parameter (nclist = 1500) parameter (nrlist = 1500) c c nrmax= maximum number of entries in radius file parameter (nrmax = 1500) c ncmax= maximum number of entries in charge file parameter (ncmax = 1500) c ncrgmx = maximum number of charged atoms parameter (ncrgmx = 50000) c ngrid= maximum grid size parameter (ngrid = 257) c ngp = ngrid**3 = number of grid points c parameter (ngp = 274626) c nhgp= half ngp c parameter (nhgp = 137313) c natmax = maximum number of atoms parameter (natmax = 50000) c ngcrg = maximum number of grid points that may be assigned charge parameter (ngcrg = 80000) c nbgp = number of points at one box boundary = ngrid**2 c parameter (nbgp = 4226) c nsp = maximum number of dielectric boundary points, appox.= 5*nbgp c parameter (nsp = 40000) c--------------------------------------------------- c--------------------------------------------------- c atom names for radii table dimension atnam(nrmax) c residue names for radii table dimension rnam(nrmax) c radius table dimension radt(nrmax) c links for radius hash table dimension irlink(nrlist) c radii id numbers in hash table dimension irnumb(nrlist) c atom names for charge table dimension catnam(ncmax) c chain names for charge table dimension cchn(ncmax) c chain names for radii table dimension rchn(nrmax) c residue names for charge table dimension crnam(ncmax) c residue number for charge table dimension crnum(ncmax) c residue number for radii table dimension rrnum(nrmax) c charge table dimension chrgvt(ncmax) c links for charge hash table dimension iclink(nclist) c charge entry id numbers in hash table dimension icnumb(nclist) c c other arrays c atmcrg contians the postions of all chrages in grid units, and the charge c itself in the fourth field. chgpos contians the same but in angstroms c schrg contains the induced surface charges in electrons c dimension atmcrg(4,ncrgmx),chgpos(3,ncrgmx),schrg(nsp) c dimension phimap(ngrid,ngrid,ngrid),phimap1(nhgp),phimap2(nhgp) c dimension phimap3(ngp) c integer iepsmp(ngrid,ngrid,ngrid,3),idebmap(ngrid,ngrid,ngrid) c integer atsurf(nsp) integer atsurf(1) dimension atmcrg(4,ncrgmx),chgpos(3,ncrgmx),schrg(1) integer limeps(2,3) dimension cgbp(5,10000),gval(ngcrg) dimension oldmid(3),oldmid1(3) logical logtab(100) c--------------------------------------------------- c some character arrays used in the assignment of charges and radii character*1 chn,cchn,rchn character*3 crnam,rnam,res character*4 rnum,crnum,rrnum character*6 atnam,catnam,atm c--------------------------------------------------- c--------------------------------------------------- common/link/ irlink,irnumb,iclink,icnumb,irtot,ictot common/name/ atnam,rnam,catnam,cchn,rchn,crnam,crnum,rrnum common/value/ radt,chrgvt c & /maps/ phimap,phimap1,phimap2,phimap3 c & /array/ atmcrg,chgpos,schrg c & /imaps/ iepsmp,iepsmp2,idebmap,atsurf c & /scale/ oldmid,scale1,oldmid1,ibc,cgbp,gval,rmmin,rmmax common/scale/ oldmid,scale1,oldmid1,ibc,cgbp,rmmin,rmmax common/array/ atmcrg,chgpos common/log/ logtab c--------------------------------------------------- c---------------------------------------------------