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 | ! **************************************************************
|
---|
11 |
|
---|
12 |
|
---|
13 | subroutine helix(nhel,mhel,nbet,mbet)
|
---|
14 | !---------------------------------------------------------------
|
---|
15 | !
|
---|
16 | ! PURPOSE: simple identification of secondary structure content
|
---|
17 | !
|
---|
18 | ! CALLS: none
|
---|
19 | !
|
---|
20 | ! ---------------------------------------------------------------
|
---|
21 | include 'INCL.H'
|
---|
22 |
|
---|
23 | !f2py intent(out) nhel
|
---|
24 | !f2py intent(out) mhel
|
---|
25 | !f2py intent(out) nbet
|
---|
26 | !f2py intent(out) mbet
|
---|
27 |
|
---|
28 | logical lhel,lbet
|
---|
29 |
|
---|
30 | parameter(hlim=30.0d0,philim=-70.0d0,psilim=-37.0d0)
|
---|
31 | parameter(hlim2=30.0d0,philim2=-150.0d0,psilim2=150.0d0)
|
---|
32 |
|
---|
33 | nhel = 0 ! Number of helical residues
|
---|
34 | mhel = 0 ! Number of helical segments
|
---|
35 | nbet = 0 ! Number of sheet-like residues
|
---|
36 | mbet = 0 ! Number of sheet-like segments
|
---|
37 | lhel = .false.
|
---|
38 | lbet = .false.
|
---|
39 | do i=1,nvr
|
---|
40 | iv=idvr(i)
|
---|
41 | if(nmvr(iv).eq.'phi') then
|
---|
42 | xphi = vlvr(iv)*crd
|
---|
43 | xpsi = vlvr(idvr(i+1))*crd
|
---|
44 | ! Helicity
|
---|
45 | if(abs(xphi-philim).le.hlim) then
|
---|
46 | lbet=.false.
|
---|
47 | if(abs(xpsi-psilim).le.hlim) then
|
---|
48 | nhel = nhel+1
|
---|
49 | if(.not.lhel) mhel = mhel + 1
|
---|
50 | lhel = .true.
|
---|
51 | else
|
---|
52 | lhel = .false.
|
---|
53 | end if
|
---|
54 | ! Sheetness
|
---|
55 | else if(abs(xphi-philim2).le.hlim2) then
|
---|
56 | lhel = .false.
|
---|
57 | if(abs(xpsi-psilim2).le.hlim2) then
|
---|
58 | nbet = nbet + 1
|
---|
59 | if(.not.lbet) mbet = mbet + 1
|
---|
60 | lbet = .true.
|
---|
61 | else
|
---|
62 | lbet = .false.
|
---|
63 | end if
|
---|
64 | else
|
---|
65 | lhel=.false.
|
---|
66 | lbet=.false.
|
---|
67 | end if
|
---|
68 | end if
|
---|
69 | end do
|
---|
70 |
|
---|
71 | return
|
---|
72 | end
|
---|
73 |
|
---|