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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