!************************************************************** ! ! This file contains the subroutines: nursvr, nursat ! ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann, ! Shura Hayryan, Chin-Ku ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann, ! Jan H. Meinke, Sandipan Mohanty ! ! ************************************************************** integer*4 function nursvr(ivr) ! ........................................................... ! PURPOSE: defines index of residue for given variable 'ivr' ! ! CALLS: none ! ! ........................................................... include 'INCL.H' integer i, ifirs, ivr, j do i=ntlml,1,-1 ifirs=irsml1(i) if (ivr.ge.ivrrs1(ifirs).and.nvrml(i).gt.0) then do j=irsml2(i),ifirs,-1 if (ivr.ge.ivrrs1(j).and.nvrrs(j).gt.0) then nursvr=j return endif enddo endif enddo write (logString, '(a,i5)') ' nursvr > Cannot find variable # ' & ,ivr stop end ! ********************************** integer*4 function nursat(iat) ! ....................................................... ! PURPOSE: defines index of residue for given atom 'iat' ! ....................................................... include 'INCL.H' integer i, ifirs, ilars, iat, j do i=1,ntlml ifirs=irsml1(i) ilars=irsml2(i) if (iat.ge.iatrs1(ifirs).and.iat.le.iatrs2(ilars)) then do j=ifirs,ilars if (iat.ge.iatrs1(j).and.iat.le.iatrs2(j)) then nursat=j return endif enddo endif enddo write (logString, '(a,i5)') ' nursat > Cannot find atom # ',iat stop end