From: Bartlomiej Zaborowski <bartek.zaborowski@chem.univ.gda.pl>
Date: Tue, 2 Oct 2012 15:51:07 +0000 (+0200)
Subject: Merge branch 'bartek2' into bartek
X-Git-Tag: v.3.2~67^2~5^2
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=81513f4efcd95dcfc5d3ec05ce6396a392d8ac24

Merge branch 'bartek2' into bartek

Conflicts:
	source/unres/src_CSA_DiL/energy_p_new_barrier.F
	source/unres/src_CSA_DiL/parmread.F
---

81513f4efcd95dcfc5d3ec05ce6396a392d8ac24
diff --cc source/unres/src_CSA_DiL/COMMON.LOCAL
index 13cc1a7,a85494c..de5b2fc
--- a/source/unres/src_CSA_DiL/COMMON.LOCAL
+++ b/source/unres/src_CSA_DiL/COMMON.LOCAL
@@@ -2,13 -2,13 +2,14 @@@
       &  sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
        integer nlob
  C Parameters of the virtual-bond-angle probability distribution
-       common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-      &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-      &  sigc0(ntyp)
+       common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),-1:1,-1:1),
+      &  bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
+      &  gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
+      &  sigc0(-ntyp:ntyp)
  C Parameters of the side-chain probability distribution
        common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
 -     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
 +     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp,ntyp),
 +     &  dsc0(ntyp1),
       &    nlob(ntyp1)
  C Parameters of ab initio-derived potential of virtual-bond-angle bending
        integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
diff --cc source/unres/src_CSA_DiL/energy_p_new_barrier.F
index 7495d94,8f1e838..b4e0b64
--- a/source/unres/src_CSA_DiL/energy_p_new_barrier.F
+++ b/source/unres/src_CSA_DiL/energy_p_new_barrier.F
@@@ -4485,7 -4484,19 +4485,23 @@@ c     write (*,'(a,i2)') 'EBEND ICG=',i
        do i=ithet_start,ithet_end
  C Zero the energy function and its derivative at 0 or pi.
          call splinthet(theta(i),0.5d0*delta,ss,ssd)
++<<<<<<< HEAD
 +        it=iabs(itype(i-1))
++=======
+         it=itype(i-1)
+         ichir1=isign(1,itype(i-2))
+         ichir2=isign(1,itype(i))
+         if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+         if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+         if (itype(i-1).eq.10) then
+          itype1=isign(10,itype(i-2))
+          ichir11=isign(1,itype(i-2))
+          ichir12=isign(1,itype(i-2))
+          itype2=isign(10,itype(i))
+          ichir21=isign(1,itype(i))
+          ichir22=isign(1,itype(i))
+         endif
++>>>>>>> bartek2
          if (i.gt.3) then
  #ifdef OSF
  	  phii=phi(i)
diff --cc source/unres/src_CSA_DiL/parmread.F
index 08126c6,e58af2f..48da6c0
--- a/source/unres/src_CSA_DiL/parmread.F
+++ b/source/unres/src_CSA_DiL/parmread.F
@@@ -453,24 -504,27 +504,43 @@@
        read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
        do iblock=1,2
        do i=-ntyp,-1
++<<<<<<< HEAD
 +       itortyp(i)=-itortyp(-1)
 +      enddo
 +c      write (iout,*) 'ntortyp',ntortyp
 +      do i=0,ntortyp,ntortyp-1
 +	do j=-ntortyp,ntortyp
 +	  read (itorp,*,end=113,err=113) nterm(i,j,iblock),
 +     &          nlor(i,j,iblock)
 +           nterm(-i,-j,iblock)=nterm(i,j,iblock)
 +           nlor(-i,-j,iblock)=nlor(i,j,iblock)
++=======
+        itortyp(i)=-itortyp(-i)
+       enddo
+ c      write (iout,*) 'ntortyp',ntortyp
+       do i=0,ntortyp-1
+ 	do j=-ntortyp,ntortyp
+ 	  read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+                  nlor(i,j,iblock)
+           nterm(-i,-j,iblock)=nterm(i,j,iblock)
+      &          nlor(i,j,iblock)
++>>>>>>> bartek2
            v0ij=0.0d0
            si=-1.0d0
  	  do k=1,nterm(i,j,iblock)
  	    read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
       &      v2(k,i,j,iblock)
              v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
++<<<<<<< HEAD
 +            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock) 
++=======
+             v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
++>>>>>>> bartek2
              v0ij=v0ij+si*v1(k,i,j,iblock)
              si=-si
+ c         write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+ c         write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+ c      &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
            enddo
  	  do k=1,nlor(i,j,iblock)
              read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),