source/unres/src_MD/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 real*8 (a-h,o-z)
  13       include 'DIMENSIONS'
  14       include 'COMMON.VAR'
  15       include 'COMMON.GEO'
  16       include 'COMMON.CHAIN'
  17       double precision x(n)
  18 c      print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar
  19 c      print *,"n",n
  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 c          print *,i,ialph(i,1),ialph(i,1)+nside,alph(i),omeg(i)
  33           x(ialph(i,1))=alph(i)
  34           x(ialph(i,1)+nside)=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 real*8 (a-h,o-z)
  45       include 'DIMENSIONS'
  46       include 'COMMON.VAR'
  47       include 'COMMON.CHAIN'
  48       include 'COMMON.GEO'
  49       include 'COMMON.IOUNITS'
  50       dimension x(n)
  51       logical change,reduce
  52       change=reduce(x)
  53       if (n.gt.nphi+ntheta) then
  54         do i=1,nside
  55           ii=ialph(i,2)
  56           alph(ii)=x(nphi+ntheta+i)
  57           omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
  58         enddo
  59       endif
  60       do i=4,nres
  61         phi(i)=x(i-3)
  62       enddo
  63       if (n.eq.nphi) return
  64       do i=3,nres
  65         theta(i)=x(i-2+nphi)
  66         if (theta(i).eq.pi) theta(i)=0.99d0*pi
  67         x(i-2+nphi)=theta(i)
  68       enddo
  69       return
  70       end
  71 c-------------------------------------------------------------------------
  72       logical function convert_side(alphi,omegi)
  73       implicit none
  74       double precision alphi,omegi
  75       double precision pinorm
  76       include 'COMMON.GEO'
  77       convert_side=.false.
  78 C Apply periodicity restrictions.
  79       if (alphi.gt.pi) then
  80         alphi=dwapi-alphi
  81         omegi=pinorm(omegi+pi)
  82         convert_side=.true.
  83       endif
  84       return
  85       end
  86 c-------------------------------------------------------------------------
  87       logical function reduce(x)
  88 C
  89 C Apply periodic restrictions to variables.
  90 C
  91       implicit real*8 (a-h,o-z)
  92       include 'DIMENSIONS'
  93       include 'COMMON.VAR'
  94       include 'COMMON.CHAIN'
  95       include 'COMMON.GEO'
  96       logical zm,zmiana,convert_side
  97       dimension x(nvar)
  98       zmiana=.false.
  99       do i=4,nres
 100         x(i-3)=pinorm(x(i-3))
 101       enddo
 102       if (nvar.gt.nphi+ntheta) then
 103         do i=1,nside
 104           ii=nphi+ntheta+i
 105           iii=ii+nside
 106           x(ii)=thetnorm(x(ii))
 107           x(iii)=pinorm(x(iii))
 108 C Apply periodic restrictions.
 109           zm=convert_side(x(ii),x(iii))
 110           zmiana=zmiana.or.zm
 111         enddo
 112       endif
 113       if (nvar.eq.nphi) return
 114       do i=3,nres
 115         ii=i-2+nphi
 116         iii=i-3
 117         x(ii)=dmod(x(ii),dwapi)
 118 C Apply periodic restrictions.
 119         if (x(ii).gt.pi) then
 120           zmiana=.true.
 121           x(ii)=dwapi-x(ii)
 122           if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
 123           if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
 124           ii=ialph(i-1,1)
 125           if (ii.gt.0) then
 126             x(ii)=dmod(pi-x(ii),dwapi)
 127             x(ii+nside)=pinorm(-x(ii+nside))
 128             zm=convert_side(x(ii),x(ii+nside))
 129           endif
 130         else if (x(ii).lt.-pi) then
 131           zmiana=.true.
 132           x(ii)=dwapi+x(ii)
 133           ii=ialph(i-1,1)
 134           if (ii.gt.0) then
 135             x(ii)=dmod(pi-x(ii),dwapi)
 136             x(ii+nside)=pinorm(-pi-x(ii+nside))
 137             zm=convert_side(x(ii),x(ii+nside))
 138           endif
 139         else if (x(ii).lt.0.0d0) then
 140           zmiana=.true.
 141           x(ii)=-x(ii)
 142           if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
 143           if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
 144           ii=ialph(i-1,1)
 145           if (ii.gt.0) then
 146             x(ii+nside)=pinorm(-x(ii+nside))
 147             zm=convert_side(x(ii),x(ii+nside))
 148           endif
 149         endif
 150       enddo
 151       reduce=zmiana
 152       return
 153       end
 154 c--------------------------------------------------------------------------
 155       double precision function thetnorm(x)
 156 C This function puts x within [0,2Pi].
 157       implicit none
 158       double precision x,xx
 159       include 'COMMON.GEO'
 160       xx=dmod(x,dwapi)
 161       if (xx.lt.0.0d0) xx=xx+dwapi
 162       if (xx.gt.0.9999d0*pi) xx=0.9999d0*pi
 163       thetnorm=xx
 164       return
 165       end
 166 C--------------------------------------------------------------------
 167       subroutine var_to_geom_restr(n,xx)
 168 C
 169 C Update geometry parameters according to the variable array.
 170 C
 171       implicit real*8 (a-h,o-z)
 172       include 'DIMENSIONS'
 173       include 'COMMON.VAR'
 174       include 'COMMON.CHAIN'
 175       include 'COMMON.GEO'
 176       include 'COMMON.IOUNITS'
 177       dimension x(maxvar),xx(maxvar)
 178       logical change,reduce
 179
 180       call xx2x(x,xx)
 181       change=reduce(x)
 182       do i=1,nside
 183           ii=ialph(i,2)
 184           alph(ii)=x(nphi+ntheta+i)
 185           omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
 186       enddo
 187       do i=4,nres
 188         phi(i)=x(i-3)
 189       enddo
 190       do i=3,nres
 191         theta(i)=x(i-2+nphi)
 192         if (theta(i).eq.pi) theta(i)=0.99d0*pi
 193         x(i-2+nphi)=theta(i)
 194       enddo
 195       return
 196       end
 197 c-------------------------------------------------------------------------