From: Bartlomiej Zaborowski Date: Tue, 2 Oct 2012 15:51:07 +0000 (+0200) Subject: Merge branch 'bartek2' into bartek X-Git-Tag: v.3.3.0~209^2~23^2~5^2 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=ad14a2a75bd411d2ba28e29b8b84c4ad4656aa40;p=unres.git Merge branch 'bartek2' into bartek Conflicts: source/unres/src_CSA_DiL/energy_p_new_barrier.F source/unres/src_CSA_DiL/parmread.F --- ad14a2a75bd411d2ba28e29b8b84c4ad4656aa40 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),