source/unres/src-HCD-5D/convert.f

   1       subroutine geom_to_var(n,x)
   2 C
   3 C Transfer the geometry parameters to the variable array.
   4 C The positions of variables are as follows:
   5 C 1. Virtual-bond torsional angles: 1 thru nres-3
   6 C 2. Virtual-bond valence angles: nres-2 thru 2*nres-5
   7 C 3. The polar angles alpha of local SC orientation: 2*nres-4 thru
   8 C    2*nres-4+nside
   9 C 4. The torsional angles omega of SC orientation: 2*nres-4+nside+1
  10 C    thru 2*nre-4+2*nside
  11 C
  12       implicit none
  13       include 'DIMENSIONS'
  14       include 'COMMON.VAR'
  15       include 'COMMON.GEO'
  16       include 'COMMON.CHAIN'
  17       integer n,i
  18       double precision x(n)
  19 cd    print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar
  20       do i=4,nres
  21         x(i-3)=phi(i)
  22 cd      print *,i,i-3,phi(i)
  23       enddo
  24       if (n.eq.nphi) return
  25       do i=3,nres
  26         x(i-2+nphi)=theta(i)
  27 cd      print *,i,i-2+nphi,theta(i)
  28       enddo
  29       if (n.eq.nphi+ntheta) return
  30       do i=2,nres-1
  31         if (ialph(i,1).gt.0) then
  32           x(ialph(i,1))=alph(i)
  33           x(ialph(i,1)+nside)=omeg(i)
  34 cd        print *,i,ialph(i,1),ialph(i,1)+nside,alph(i),omeg(i)
  35         endif
  36       enddo
  37       return
  38       end
  39 C--------------------------------------------------------------------
  40       subroutine var_to_geom(n,x)
  41 C
  42 C Update geometry parameters according to the variable array.
  43 C
  44       implicit none
  45       include 'DIMENSIONS'
  46       include 'COMMON.VAR'
  47       include 'COMMON.CHAIN'
  48       include 'COMMON.GEO'
  49       include 'COMMON.IOUNITS'
  50       integer n
  51       integer i,ii
  52       double precision x(n)
  53       logical change,reduce
  54       double precision pinorm
  55       change=reduce(x)
  56       if (n.gt.nphi+ntheta) then
  57         do i=1,nside
  58           ii=ialph(i,2)
  59           alph(ii)=x(nphi+ntheta+i)
  60           omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
  61         enddo
  62       endif
  63       do i=4,nres
  64         phi(i)=x(i-3)
  65       enddo
  66       if (n.eq.nphi) return
  67       do i=3,nres
  68         theta(i)=x(i-2+nphi)
  69         if (theta(i).eq.pi) theta(i)=0.99d0*pi
  70         x(i-2+nphi)=theta(i)
  71       enddo
  72       return
  73       end
  74 c-------------------------------------------------------------------------
  75       logical function convert_side(alphi,omegi)
  76       implicit none
  77       double precision alphi,omegi
  78       double precision pinorm
  79       include 'COMMON.GEO'
  80       convert_side=.false.
  81 C Apply periodicity restrictions.
  82       if (alphi.gt.pi) then
  83         alphi=dwapi-alphi
  84         omegi=pinorm(omegi+pi)
  85         convert_side=.true.
  86       endif
  87       return
  88       end
  89 c-------------------------------------------------------------------------
  90       logical function reduce(x)
  91 C
  92 C Apply periodic restrictions to variables.
  93 C
  94       implicit none
  95       include 'DIMENSIONS'
  96       include 'COMMON.VAR'
  97       include 'COMMON.CHAIN'
  98       include 'COMMON.GEO'
  99       logical zm,zmiana,convert_side
 100       integer i,ii,iii
 101       double precision x(nvar)
 102       double precision thetnorm,pinorm
 103       zmiana=.false.
 104       do i=4,nres
 105         x(i-3)=pinorm(x(i-3))
 106       enddo
 107       if (nvar.gt.nphi+ntheta) then
 108         do i=1,nside
 109           ii=nphi+ntheta+i
 110           iii=ii+nside
 111           x(ii)=thetnorm(x(ii))
 112           x(iii)=pinorm(x(iii))
 113 C Apply periodic restrictions.
 114           zm=convert_side(x(ii),x(iii))
 115           zmiana=zmiana.or.zm
 116         enddo
 117       endif
 118       if (nvar.eq.nphi) return
 119       do i=3,nres
 120         ii=i-2+nphi
 121         iii=i-3
 122         x(ii)=dmod(x(ii),dwapi)
 123 C Apply periodic restrictions.
 124         if (x(ii).gt.pi) then
 125           zmiana=.true.
 126           x(ii)=dwapi-x(ii)
 127           if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
 128           if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
 129           ii=ialph(i-1,1)
 130           if (ii.gt.0) then
 131             x(ii)=dmod(pi-x(ii),dwapi)
 132             x(ii+nside)=pinorm(-x(ii+nside))
 133             zm=convert_side(x(ii),x(ii+nside))
 134           endif
 135         else if (x(ii).lt.-pi) then
 136           zmiana=.true.
 137           x(ii)=dwapi+x(ii)
 138           ii=ialph(i-1,1)
 139           if (ii.gt.0) then
 140             x(ii)=dmod(pi-x(ii),dwapi)
 141             x(ii+nside)=pinorm(-pi-x(ii+nside))
 142             zm=convert_side(x(ii),x(ii+nside))
 143           endif
 144         else if (x(ii).lt.0.0d0) then
 145           zmiana=.true.
 146           x(ii)=-x(ii)
 147           if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
 148           if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
 149           ii=ialph(i-1,1)
 150           if (ii.gt.0) then
 151             x(ii+nside)=pinorm(-x(ii+nside))
 152             zm=convert_side(x(ii),x(ii+nside))
 153           endif
 154         endif
 155       enddo
 156       reduce=zmiana
 157       return
 158       end
 159 c--------------------------------------------------------------------------
 160       double precision function thetnorm(x)
 161 C This function puts x within [0,2Pi].
 162       implicit none
 163       double precision x,xx
 164       include 'COMMON.GEO'
 165       xx=dmod(x,dwapi)
 166       if (xx.lt.0.0d0) xx=xx+dwapi
 167       if (xx.gt.0.9999d0*pi) xx=0.9999d0*pi
 168       thetnorm=xx
 169       return
 170       end
 171 C--------------------------------------------------------------------
 172       subroutine var_to_geom_restr(n,xx)
 173 C
 174 C Update geometry parameters according to the variable array.
 175 C
 176       implicit none
 177       include 'DIMENSIONS'
 178       include 'COMMON.VAR'
 179       include 'COMMON.CHAIN'
 180       include 'COMMON.GEO'
 181       include 'COMMON.IOUNITS'
 182       integer n,i,ii
 183       double precision x(maxvar),xx(maxvar)
 184       logical change,reduce
 185       double precision pinorm
 186
 187       call xx2x(x,xx)
 188       change=reduce(x)
 189       do i=1,nside
 190           ii=ialph(i,2)
 191           alph(ii)=x(nphi+ntheta+i)
 192           omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
 193       enddo
 194       do i=4,nres
 195         phi(i)=x(i-3)
 196       enddo
 197       do i=3,nres
 198         theta(i)=x(i-2+nphi)
 199         if (theta(i).eq.pi) theta(i)=0.99d0*pi
 200         x(i-2+nphi)=theta(i)
 201       enddo
 202       return
 203       end
 204 c-------------------------------------------------------------------------