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