Adasko's dir

[unres.git] / source / cluster / wham / src-NEWSC / convert.f

diff --git a/source/cluster/wham/src-NEWSC/convert.f b/source/cluster/wham/src-NEWSC/convert.f
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+      subroutine geom_to_var(n,x)
+C
+C Transfer the geometry parameters to the variable array.
+C The positions of variables are as follows:
+C 1. Virtual-bond torsional angles: 1 thru nres-3
+C 2. Virtual-bond valence angles: nres-2 thru 2*nres-5
+C 3. The polar angles alpha of local SC orientation: 2*nres-4 thru 
+C    2*nres-4+nside
+C 4. The torsional angles omega of SC orientation: 2*nres-4+nside+1
+C    thru 2*nre-4+2*nside 
+C
+      include 'DIMENSIONS'
+      include 'COMMON.VAR'
+      include 'COMMON.GEO'
+      include 'COMMON.CHAIN'
+      double precision x(n)
+cd    print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar
+      do i=4,nres
+        x(i-3)=phi(i)
+cd      print *,i,i-3,phi(i)
+      enddo
+      if (n.eq.nphi) return
+      do i=3,nres
+        x(i-2+nphi)=theta(i)
+cd      print *,i,i-2+nphi,theta(i)
+      enddo
+      if (n.eq.nphi+ntheta) return
+      do i=2,nres-1
+       if (ialph(i,1).gt.0) then
+         x(ialph(i,1))=alph(i)
+         x(ialph(i,1)+nside)=omeg(i)
+cd        print *,i,ialph(i,1),ialph(i,1)+nside,alph(i),omeg(i)
+        endif
+      enddo      
+      return
+      end
+C--------------------------------------------------------------------
+      subroutine var_to_geom(n,x)
+C
+C Update geometry parameters according to the variable array.
+C
+      include 'DIMENSIONS'
+      include 'COMMON.VAR'
+      include 'COMMON.CHAIN'
+      dimension x(n)
+      do i=4,nres
+        phi(i)=pinorm(x(i-3))
+      enddo
+      if (n.eq.nphi) return
+      do i=3,nres
+        theta(i)=x(i-2+nphi)
+      enddo
+      if (n.eq.nphi+ntheta) return
+      do i=1,nside
+        alph(ialph(i,2))=x(nphi+ntheta+i)
+        omeg(ialph(i,2))=pinorm(x(nphi+ntheta+nside+i))
+      enddo      
+      return
+      end