X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-NEWSC%2Fconvert.f;fp=source%2Funres%2Fsrc_MD-NEWSC%2Fconvert.f;h=dc0cccd7c8eef0694042ad50413c05d1229378a6;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/unres/src_MD-NEWSC/convert.f b/source/unres/src_MD-NEWSC/convert.f
new file mode 100644
index 0000000..dc0cccd
--- /dev/null
+++ b/source/unres/src_MD-NEWSC/convert.f
@@ -0,0 +1,196 @@
+      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
+      implicit real*8 (a-h,o-z)
+      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
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.VAR'
+      include 'COMMON.CHAIN'
+      include 'COMMON.GEO'
+      include 'COMMON.IOUNITS'
+      dimension x(n)
+      logical change,reduce
+      change=reduce(x)
+      if (n.gt.nphi+ntheta) then
+        do i=1,nside
+          ii=ialph(i,2)
+          alph(ii)=x(nphi+ntheta+i)
+          omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
+        enddo      
+      endif
+      do i=4,nres
+        phi(i)=x(i-3)
+      enddo
+      if (n.eq.nphi) return
+      do i=3,nres
+        theta(i)=x(i-2+nphi)
+        if (theta(i).eq.pi) theta(i)=0.99d0*pi
+        x(i-2+nphi)=theta(i)
+      enddo
+      return
+      end
+c-------------------------------------------------------------------------
+      logical function convert_side(alphi,omegi)
+      implicit none
+      double precision alphi,omegi
+      double precision pinorm
+      include 'COMMON.GEO'
+      convert_side=.false.
+C Apply periodicity restrictions.
+      if (alphi.gt.pi) then
+        alphi=dwapi-alphi
+        omegi=pinorm(omegi+pi)
+        convert_side=.true.
+      endif
+      return
+      end
+c-------------------------------------------------------------------------
+      logical function reduce(x)
+C
+C Apply periodic restrictions to variables.
+C
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.VAR'
+      include 'COMMON.CHAIN'
+      include 'COMMON.GEO'
+      logical zm,zmiana,convert_side
+      dimension x(nvar)
+      zmiana=.false.
+      do i=4,nres
+        x(i-3)=pinorm(x(i-3))
+      enddo
+      if (nvar.gt.nphi+ntheta) then
+        do i=1,nside
+          ii=nphi+ntheta+i
+          iii=ii+nside
+          x(ii)=thetnorm(x(ii))
+          x(iii)=pinorm(x(iii))
+C Apply periodic restrictions.
+          zm=convert_side(x(ii),x(iii))
+          zmiana=zmiana.or.zm
+        enddo      
+      endif
+      if (nvar.eq.nphi) return
+      do i=3,nres
+        ii=i-2+nphi
+        iii=i-3
+        x(ii)=dmod(x(ii),dwapi)
+C Apply periodic restrictions.
+        if (x(ii).gt.pi) then
+          zmiana=.true.
+          x(ii)=dwapi-x(ii)
+          if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
+          if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
+          ii=ialph(i-1,1)
+          if (ii.gt.0) then
+            x(ii)=dmod(pi-x(ii),dwapi)
+            x(ii+nside)=pinorm(-x(ii+nside))
+            zm=convert_side(x(ii),x(ii+nside))
+          endif
+        else if (x(ii).lt.-pi) then
+          zmiana=.true.
+          x(ii)=dwapi+x(ii)
+          ii=ialph(i-1,1)
+          if (ii.gt.0) then
+            x(ii)=dmod(pi-x(ii),dwapi)
+            x(ii+nside)=pinorm(-pi-x(ii+nside))
+            zm=convert_side(x(ii),x(ii+nside))
+          endif
+        else if (x(ii).lt.0.0d0) then
+          zmiana=.true.
+          x(ii)=-x(ii)
+          if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
+          if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
+          ii=ialph(i-1,1)
+          if (ii.gt.0) then
+            x(ii+nside)=pinorm(-x(ii+nside))
+            zm=convert_side(x(ii),x(ii+nside))
+          endif
+        endif 
+      enddo
+      reduce=zmiana
+      return
+      end
+c--------------------------------------------------------------------------
+      double precision function thetnorm(x)
+C This function puts x within [0,2Pi].
+      implicit none
+      double precision x,xx
+      include 'COMMON.GEO'
+      xx=dmod(x,dwapi)
+      if (xx.lt.0.0d0) xx=xx+dwapi
+      if (xx.gt.0.9999d0*pi) xx=0.9999d0*pi
+      thetnorm=xx
+      return
+      end 
+C--------------------------------------------------------------------
+      subroutine var_to_geom_restr(n,xx)
+C
+C Update geometry parameters according to the variable array.
+C
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.VAR'
+      include 'COMMON.CHAIN'
+      include 'COMMON.GEO'
+      include 'COMMON.IOUNITS'
+      dimension x(maxvar),xx(maxvar)
+      logical change,reduce
+
+      call xx2x(x,xx)
+      change=reduce(x)
+      do i=1,nside
+          ii=ialph(i,2)
+          alph(ii)=x(nphi+ntheta+i)
+          omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
+      enddo      
+      do i=4,nres
+        phi(i)=x(i-3)
+      enddo
+      do i=3,nres
+        theta(i)=x(i-2+nphi)
+        if (theta(i).eq.pi) theta(i)=0.99d0*pi
+        x(i-2+nphi)=theta(i)
+      enddo
+      return
+      end
+c-------------------------------------------------------------------------