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