[e40e335] | 1 | c**************************************************************
|
---|
| 2 | c
|
---|
| 3 | c This file contains the subroutines: zimmer
|
---|
| 4 | c
|
---|
| 5 | c Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 6 | c Shura Hayryan, Chin-Ku
|
---|
| 7 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 8 | c Jan H. Meinke, Sandipan Mohanty
|
---|
| 9 | c
|
---|
| 10 | c CALLS: none
|
---|
| 11 | c
|
---|
| 12 | c **************************************************************
|
---|
| 13 |
|
---|
| 14 |
|
---|
| 15 | subroutine zimmer(nresi)
|
---|
| 16 |
|
---|
| 17 | C Calculates the Zimmerman-code of a configuration (Zimmerman et. al.
|
---|
| 18 | C Macromolecules, vol. 10 (1977) 1-9.)
|
---|
| 19 | C
|
---|
| 20 | C Note the difference in Notations:
|
---|
| 21 | C SMMP: Zimmerman, et.al.:
|
---|
| 22 | C A A
|
---|
| 23 | C B B
|
---|
| 24 | C C C
|
---|
| 25 | C D D
|
---|
| 26 | C E E
|
---|
| 27 | C F F
|
---|
| 28 | C G G
|
---|
| 29 | C H H
|
---|
| 30 | C a A*
|
---|
| 31 | C b B*
|
---|
| 32 | C c C*
|
---|
| 33 | C d D*
|
---|
| 34 | C e E*
|
---|
| 35 | C f F*
|
---|
| 36 | C g G*
|
---|
| 37 | C h H*
|
---|
| 38 | C
|
---|
| 39 | include 'INCL.H'
|
---|
| 40 | cf2py intent(in) nresi
|
---|
| 41 | character*1 zim
|
---|
| 42 |
|
---|
| 43 |
|
---|
| 44 | do j=1,nresi
|
---|
| 45 | write(zimm(j:j),'(a1)') '-'
|
---|
| 46 | end do
|
---|
| 47 |
|
---|
| 48 | do i=1,nvr
|
---|
| 49 | iv=idvr(i)
|
---|
| 50 | if(nmvr(iv).eq.'phi') then
|
---|
| 51 | xphi = vlvr(iv)*crd
|
---|
| 52 | xpsi = vlvr(idvr(i+1))*crd
|
---|
| 53 |
|
---|
| 54 | if(xphi.le.-110.0d0) then
|
---|
| 55 | if(xpsi.le.-140.0d0.or.xpsi.gt.110.0d0) zim='E'
|
---|
| 56 | if(xpsi.le.-90.0d0.and.xpsi.gt.-140.0d0) zim='H'
|
---|
| 57 | if(xpsi.le.-40.0d0.and.xpsi.gt.-90.0d0) zim='G'
|
---|
| 58 | if(xpsi.le.20.0d0.and.xpsi.gt.-40.0d0) zim='B'
|
---|
| 59 | if(xpsi.le.110.0d0.and.xpsi.gt.20.0d0) zim='D'
|
---|
| 60 | else if(xphi.le.-40.0d0) then
|
---|
| 61 | if(xpsi.le.-140.0d0.or.xpsi.gt.130.0d0) zim='F'
|
---|
| 62 | if(xpsi.le.-90.0d0.and.xpsi.gt.-140.0d0) zim='H'
|
---|
| 63 | if(xpsi.le.-10.0d0.and.xpsi.gt.-90.0d0) zim='A'
|
---|
| 64 | if(xpsi.le.50.0d0.and.xpsi.gt.-10.0d0) zim='B'
|
---|
| 65 | if(xpsi.le.130.0d0.and.xpsi.gt.50.0d0) zim='C'
|
---|
| 66 | else if(xphi.le.0.0d0) then
|
---|
| 67 | zim='H'
|
---|
| 68 | else if(xphi.le.40.0d0) then
|
---|
| 69 | zim='h'
|
---|
| 70 | else if(xphi.le.110.0d0) then
|
---|
| 71 | if(xpsi.le.-130.0d0.or.xpsi.gt.140.0d0) zim='f'
|
---|
| 72 | if(xpsi.le.140.0d0.and.xpsi.gt.90.0d0) zim='h'
|
---|
| 73 | if(xpsi.le.90.0d0.and.xpsi.gt.10.0d0) zim='a'
|
---|
| 74 | if(xpsi.le.10.0d0.and.xpsi.gt.-50.0d0) zim='b'
|
---|
| 75 | if(xpsi.le.-50.0d0.and.xpsi.gt.-130.0d0) zim='c'
|
---|
| 76 | else
|
---|
| 77 | if(xpsi.le.-110.0d0.or.xpsi.gt.140.0d0) zim='e'
|
---|
| 78 | if(xpsi.le.140.0d0.and.xpsi.gt.90.0d0) zim='h'
|
---|
| 79 | if(xpsi.le.90.0d0.and.xpsi.gt.40.0d0) zim='g'
|
---|
| 80 | if(xpsi.le.40.0d0.and.xpsi.gt.-20.0d0) zim='b'
|
---|
| 81 | if(xpsi.le.-20.0d0.and.xpsi.gt.-110.0d0) zim='d'
|
---|
| 82 | end if
|
---|
| 83 | nres=nursvr(iv)
|
---|
| 84 | write(zimm(nres:nres),'(a1)') zim
|
---|
| 85 | end if
|
---|
| 86 | end do
|
---|
| 87 |
|
---|
| 88 | return
|
---|
| 89 | end
|
---|
| 90 |
|
---|