c ************************************************************** c c This file contains the subroutines: helix c c Copyright 2003 Frank Eisenmenger, U.H.E. Hansmann, c Shura Hayryan, Chin-Ku c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann, c Jan H. Meinke, Sandipan Mohanty c c ************************************************************** subroutine helix(nhel,mhel,nbet,mbet) c--------------------------------------------------------------- c c PURPOSE: simple identification of secondary structure content c c CALLS: none c c --------------------------------------------------------------- include 'INCL.H' cf2py intent(out) nhel cf2py intent(out) mhel cf2py intent(out) nbet cf2py intent(out) mbet logical lhel,lbet parameter(hlim=30.0d0,philim=-70.0d0,psilim=-37.0d0) parameter(hlim2=30.0d0,philim2=-150.0d0,psilim2=150.0d0) nhel = 0 ! Number of helical residues mhel = 0 ! Number of helical segments nbet = 0 ! Number of sheet-like residues mbet = 0 ! Number of sheet-like segments lhel = .false. lbet = .false. do i=1,nvr iv=idvr(i) if(nmvr(iv).eq.'phi') then xphi = vlvr(iv)*crd xpsi = vlvr(idvr(i+1))*crd C Helicity if(abs(xphi-philim).le.hlim) then lbet=.false. if(abs(xpsi-psilim).le.hlim) then nhel = nhel+1 if(.not.lhel) mhel = mhel + 1 lhel = .true. else lhel = .false. end if C Sheetness else if(abs(xphi-philim2).le.hlim2) then lhel = .false. if(abs(xpsi-psilim2).le.hlim2) then nbet = nbet + 1 if(.not.lbet) mbet = mbet + 1 lbet = .true. else lbet = .false. end if else lhel=.false. lbet=.false. end if end if end do return end