| [bd2278d] | 1 | ! **************************************************************
|
|---|
| 2 | !
|
|---|
| 3 | ! This file contains the subroutines: helix
|
|---|
| 4 | !
|
|---|
| 5 | ! Copyright 2003 Frank Eisenmenger, U.H.E. Hansmann,
|
|---|
| 6 | ! Shura Hayryan, Chin-Ku
|
|---|
| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
|---|
| 8 | ! Jan H. Meinke, Sandipan Mohanty
|
|---|
| 9 | !
|
|---|
| 10 | ! **************************************************************
|
|---|
| [e40e335] | 11 |
|
|---|
| 12 |
|
|---|
| 13 | subroutine helix(nhel,mhel,nbet,mbet)
|
|---|
| [bd2278d] | 14 | !---------------------------------------------------------------
|
|---|
| 15 | !
|
|---|
| 16 | ! PURPOSE: simple identification of secondary structure content
|
|---|
| 17 | !
|
|---|
| 18 | ! CALLS: none
|
|---|
| 19 | !
|
|---|
| 20 | ! ---------------------------------------------------------------
|
|---|
| [e40e335] | 21 | include 'INCL.H'
|
|---|
| 22 |
|
|---|
| [bd2278d] | 23 | !f2py intent(out) nhel
|
|---|
| 24 | !f2py intent(out) mhel
|
|---|
| 25 | !f2py intent(out) nbet
|
|---|
| 26 | !f2py intent(out) mbet
|
|---|
| [e40e335] | 27 |
|
|---|
| 28 | logical lhel,lbet
|
|---|
| [6650a56] | 29 | double precision hlim, philim, psilim, hlim2, philim2, psilim2
|
|---|
| 30 | double precision xphi, xpsi
|
|---|
| 31 |
|
|---|
| 32 | integer nhel, mhel, nbet, mbet, i, iv
|
|---|
| [e40e335] | 33 |
|
|---|
| 34 | parameter(hlim=30.0d0,philim=-70.0d0,psilim=-37.0d0)
|
|---|
| 35 | parameter(hlim2=30.0d0,philim2=-150.0d0,psilim2=150.0d0)
|
|---|
| 36 |
|
|---|
| 37 | nhel = 0 ! Number of helical residues
|
|---|
| 38 | mhel = 0 ! Number of helical segments
|
|---|
| 39 | nbet = 0 ! Number of sheet-like residues
|
|---|
| 40 | mbet = 0 ! Number of sheet-like segments
|
|---|
| 41 | lhel = .false.
|
|---|
| 42 | lbet = .false.
|
|---|
| 43 | do i=1,nvr
|
|---|
| 44 | iv=idvr(i)
|
|---|
| 45 | if(nmvr(iv).eq.'phi') then
|
|---|
| 46 | xphi = vlvr(iv)*crd
|
|---|
| 47 | xpsi = vlvr(idvr(i+1))*crd
|
|---|
| [bd2278d] | 48 | ! Helicity
|
|---|
| [e40e335] | 49 | if(abs(xphi-philim).le.hlim) then
|
|---|
| 50 | lbet=.false.
|
|---|
| 51 | if(abs(xpsi-psilim).le.hlim) then
|
|---|
| 52 | nhel = nhel+1
|
|---|
| 53 | if(.not.lhel) mhel = mhel + 1
|
|---|
| 54 | lhel = .true.
|
|---|
| 55 | else
|
|---|
| 56 | lhel = .false.
|
|---|
| 57 | end if
|
|---|
| [bd2278d] | 58 | ! Sheetness
|
|---|
| [e40e335] | 59 | else if(abs(xphi-philim2).le.hlim2) then
|
|---|
| 60 | lhel = .false.
|
|---|
| 61 | if(abs(xpsi-psilim2).le.hlim2) then
|
|---|
| 62 | nbet = nbet + 1
|
|---|
| 63 | if(.not.lbet) mbet = mbet + 1
|
|---|
| 64 | lbet = .true.
|
|---|
| 65 | else
|
|---|
| 66 | lbet = .false.
|
|---|
| 67 | end if
|
|---|
| 68 | else
|
|---|
| 69 | lhel=.false.
|
|---|
| 70 | lbet=.false.
|
|---|
| 71 | end if
|
|---|
| 72 | end if
|
|---|
| 73 | end do
|
|---|
| 74 |
|
|---|
| 75 | return
|
|---|
| 76 | end
|
|---|
| 77 |
|
|---|
