[bd2278d] | 1 | !**************************************************************
|
---|
| 2 | !
|
---|
| 3 | ! This file contains the subroutines: zimmer
|
---|
| 4 | !
|
---|
| 5 | ! Copyright 2003-2005 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 | ! CALLS: none
|
---|
| 11 | !
|
---|
| 12 | ! **************************************************************
|
---|
[e40e335] | 13 |
|
---|
| 14 |
|
---|
| 15 | subroutine zimmer(nresi)
|
---|
| 16 |
|
---|
[bd2278d] | 17 | ! Calculates the Zimmerman-code of a configuration (Zimmerman et. al.
|
---|
| 18 | ! Macromolecules, vol. 10 (1977) 1-9.)
|
---|
| 19 | !
|
---|
| 20 | ! Note the difference in Notations:
|
---|
| 21 | ! SMMP: Zimmerman, et.al.:
|
---|
| 22 | ! A A
|
---|
| 23 | ! B B
|
---|
| 24 | ! C C
|
---|
| 25 | ! D D
|
---|
| 26 | ! E E
|
---|
| 27 | ! F F
|
---|
| 28 | ! G G
|
---|
| 29 | ! H H
|
---|
| 30 | ! a A*
|
---|
| 31 | ! b B*
|
---|
| 32 | ! c C*
|
---|
| 33 | ! d D*
|
---|
| 34 | ! e E*
|
---|
| 35 | ! f F*
|
---|
| 36 | ! g G*
|
---|
| 37 | ! h H*
|
---|
| 38 | !
|
---|
[e40e335] | 39 | include 'INCL.H'
|
---|
[bd2278d] | 40 | !f2py intent(in) nresi
|
---|
[e40e335] | 41 | character*1 zim
|
---|
[32289cd] | 42 | double precision xphi, xpsi
|
---|
| 43 |
|
---|
| 44 | integer j, nresi, i, iv, nres, nursvr
|
---|
[e40e335] | 45 |
|
---|
| 46 |
|
---|
| 47 | do j=1,nresi
|
---|
| 48 | write(zimm(j:j),'(a1)') '-'
|
---|
| 49 | end do
|
---|
| 50 |
|
---|
| 51 | do i=1,nvr
|
---|
| 52 | iv=idvr(i)
|
---|
| 53 | if(nmvr(iv).eq.'phi') then
|
---|
| 54 | xphi = vlvr(iv)*crd
|
---|
| 55 | xpsi = vlvr(idvr(i+1))*crd
|
---|
| 56 |
|
---|
| 57 | if(xphi.le.-110.0d0) then
|
---|
| 58 | if(xpsi.le.-140.0d0.or.xpsi.gt.110.0d0) zim='E'
|
---|
| 59 | if(xpsi.le.-90.0d0.and.xpsi.gt.-140.0d0) zim='H'
|
---|
| 60 | if(xpsi.le.-40.0d0.and.xpsi.gt.-90.0d0) zim='G'
|
---|
| 61 | if(xpsi.le.20.0d0.and.xpsi.gt.-40.0d0) zim='B'
|
---|
| 62 | if(xpsi.le.110.0d0.and.xpsi.gt.20.0d0) zim='D'
|
---|
| 63 | else if(xphi.le.-40.0d0) then
|
---|
| 64 | if(xpsi.le.-140.0d0.or.xpsi.gt.130.0d0) zim='F'
|
---|
| 65 | if(xpsi.le.-90.0d0.and.xpsi.gt.-140.0d0) zim='H'
|
---|
| 66 | if(xpsi.le.-10.0d0.and.xpsi.gt.-90.0d0) zim='A'
|
---|
| 67 | if(xpsi.le.50.0d0.and.xpsi.gt.-10.0d0) zim='B'
|
---|
| 68 | if(xpsi.le.130.0d0.and.xpsi.gt.50.0d0) zim='C'
|
---|
| 69 | else if(xphi.le.0.0d0) then
|
---|
| 70 | zim='H'
|
---|
| 71 | else if(xphi.le.40.0d0) then
|
---|
| 72 | zim='h'
|
---|
| 73 | else if(xphi.le.110.0d0) then
|
---|
| 74 | if(xpsi.le.-130.0d0.or.xpsi.gt.140.0d0) zim='f'
|
---|
| 75 | if(xpsi.le.140.0d0.and.xpsi.gt.90.0d0) zim='h'
|
---|
| 76 | if(xpsi.le.90.0d0.and.xpsi.gt.10.0d0) zim='a'
|
---|
| 77 | if(xpsi.le.10.0d0.and.xpsi.gt.-50.0d0) zim='b'
|
---|
| 78 | if(xpsi.le.-50.0d0.and.xpsi.gt.-130.0d0) zim='c'
|
---|
| 79 | else
|
---|
| 80 | if(xpsi.le.-110.0d0.or.xpsi.gt.140.0d0) zim='e'
|
---|
| 81 | if(xpsi.le.140.0d0.and.xpsi.gt.90.0d0) zim='h'
|
---|
| 82 | if(xpsi.le.90.0d0.and.xpsi.gt.40.0d0) zim='g'
|
---|
| 83 | if(xpsi.le.40.0d0.and.xpsi.gt.-20.0d0) zim='b'
|
---|
| 84 | if(xpsi.le.-20.0d0.and.xpsi.gt.-110.0d0) zim='d'
|
---|
| 85 | end if
|
---|
| 86 | nres=nursvr(iv)
|
---|
| 87 | write(zimm(nres:nres),'(a1)') zim
|
---|
| 88 | end if
|
---|
| 89 | end do
|
---|
| 90 |
|
---|
| 91 | return
|
---|
| 92 | end
|
---|
| 93 |
|
---|