| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: helix
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| 4 | !
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| 5 | ! Copyright 2003 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 |
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| 12 |
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| 13 | subroutine helix(nhel,mhel,nbet,mbet)
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| 14 | !---------------------------------------------------------------
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| 15 | !
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| 16 | ! PURPOSE: simple identification of secondary structure content
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| 17 | !
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| 18 | ! CALLS: none
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| 19 | !
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| 20 | ! ---------------------------------------------------------------
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| 21 | include 'INCL.H'
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| 22 |
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| 23 | !f2py intent(out) nhel
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| 24 | !f2py intent(out) mhel
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| 25 | !f2py intent(out) nbet
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| 26 | !f2py intent(out) mbet
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| 27 |
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| 28 | logical lhel,lbet
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| 29 | double precision hlim, philim, psilim, hlim2, philim2, psilim2
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| 30 | double precision xphi, xpsi
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| 31 |
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| 32 | integer nhel, mhel, nbet, mbet, i, iv
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| 33 |
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| 34 | parameter(hlim=30.0d0,philim=-70.0d0,psilim=-37.0d0)
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| 35 | parameter(hlim2=30.0d0,philim2=-150.0d0,psilim2=150.0d0)
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| 36 |
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| 37 | nhel = 0 ! Number of helical residues
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| 38 | mhel = 0 ! Number of helical segments
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| 39 | nbet = 0 ! Number of sheet-like residues
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| 40 | mbet = 0 ! Number of sheet-like segments
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| 41 | lhel = .false.
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| 42 | lbet = .false.
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| 43 | do i=1,nvr
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| 44 | iv=idvr(i)
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| 45 | if(nmvr(iv).eq.'phi') then
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| 46 | xphi = vlvr(iv)*crd
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| 47 | xpsi = vlvr(idvr(i+1))*crd
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| 48 | ! Helicity
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| 49 | if(abs(xphi-philim).le.hlim) then
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| 50 | lbet=.false.
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| 51 | if(abs(xpsi-psilim).le.hlim) then
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| 52 | nhel = nhel+1
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| 53 | if(.not.lhel) mhel = mhel + 1
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| 54 | lhel = .true.
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| 55 | else
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| 56 | lhel = .false.
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| 57 | end if
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| 58 | ! Sheetness
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| 59 | else if(abs(xphi-philim2).le.hlim2) then
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| 60 | lhel = .false.
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| 61 | if(abs(xpsi-psilim2).le.hlim2) then
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| 62 | nbet = nbet + 1
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| 63 | if(.not.lbet) mbet = mbet + 1
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| 64 | lbet = .true.
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| 65 | else
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| 66 | lbet = .false.
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| 67 | end if
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| 68 | else
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| 69 | lhel=.false.
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| 70 | lbet=.false.
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| 71 | end if
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| 72 | end if
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| 73 | end do
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| 74 |
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| 75 | return
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| 76 | end
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| 77 |
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