From 095c479c65c6ef7f85194cae2b096c4082b118ab Mon Sep 17 00:00:00 2001 From: Emilia Lubecka Date: Fri, 16 Dec 2016 11:06:03 +0100 Subject: [PATCH] corrections of maxres2 in c array --- source/unres/geometry.f90 | 33 +++++++++++++++++---------------- source/unres/io.f90 | 2 +- 2 files changed, 18 insertions(+), 17 deletions(-) diff --git a/source/unres/geometry.f90 b/source/unres/geometry.f90 index 8b30374..7a91cc7 100644 --- a/source/unres/geometry.f90 +++ b/source/unres/geometry.f90 @@ -117,15 +117,15 @@ write (iout,'(/a)') 'Recalculated internal coordinates' do i=2,nres-1 do j=1,3 - c(j,nres2)=0.5D0*(c(j,i-1)+c(j,i+1)) !maxres2=2*maxres + c(j,nres2+2)=0.5D0*(c(j,i-1)+c(j,i+1)) !maxres2=2*maxres enddo be=0.0D0 if (i.gt.3) be=rad2deg*beta(i-3,i-2,i-1,i) - be1=rad2deg*beta(nres+i,i,nres2,i+1) + be1=rad2deg*beta(nres+i,i,nres2+2,i+1) alfai=0.0D0 if (i.gt.2) alfai=rad2deg*alpha(i-2,i-1,i) write (iout,1212) restyp(itype(i)),i,dist(i-1,i),& - alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2),be1 + alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2+2),be1 enddo 1212 format (a3,'(',i3,')',2(f10.5,2f10.2)) @@ -427,7 +427,7 @@ dnorm1=dist(i-1,i) dnorm2=dist(i,i+1) do j=1,3 - c(j,nres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1 & + c(j,nres2+2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1 & +(c(j,i+1)-c(j,i))/dnorm2) enddo be=0.0D0 @@ -445,8 +445,8 @@ tauangle(2,i+1)=beta(i-2,i-1,i,i+nres) endif endif - omeg(i)=beta(nres+i,i,nres2,i+1) - alph(i)=alpha(nres+i,i,nres2) + omeg(i)=beta(nres+i,i,nres2+2,i+1) + alph(i)=alpha(nres+i,i,nres2+2) theta(i+1)=alpha(i-1,i,i+1) vbld(i)=dist(i-1,i) vbld_inv(i)=1.0d0/vbld(i) @@ -972,13 +972,14 @@ ! SCs. iteli=itel(i) do j=1,3 - c(j,nres2+1)=0.5D0*(c(j,i)+c(j,i+1)) +! c(j,nres2+1)=0.5D0*(c(j,i)+c(j,i+1)) + c(j,nres2+3)=0.5D0*(c(j,i)+c(j,i+1)) enddo do j=nnt,i-2 itj=iabs(itype(j)) !d print *,'overlap, p-Sc: i=',i,' j=',j, !d & ' dist=',dist(nres+j,maxres2+1) - if (dist(nres+j,nres2+1).lt.4.0D0*redfac) then + if (dist(nres+j,nres2+3).lt.4.0D0*redfac) then overlap=.true. return endif @@ -987,28 +988,28 @@ ! groups. do j=1,nnt-2 do k=1,3 - c(k,nres2+1)=0.5D0*(c(k,j)+c(k,j+1)) + c(k,nres2+3)=0.5D0*(c(k,j)+c(k,j+1)) enddo !d print *,'overlap, SC-p: i=',i,' j=',j, !d & ' dist=',dist(nres+i,maxres2+1) - if (dist(nres+i,nres2+1).lt.4.0D0*redfac) then + if (dist(nres+i,nres2+3).lt.4.0D0*redfac) then overlap=.true. return endif enddo ! Check for p-p overlaps do j=1,3 - c(j,nres2+2)=0.5D0*(c(j,i)+c(j,i+1)) + c(j,nres2+4)=0.5D0*(c(j,i)+c(j,i+1)) enddo do j=nnt,i-2 itelj=itel(j) do k=1,3 - c(k,nres2+2)=0.5D0*(c(k,j)+c(k,j+1)) + c(k,nres2+4)=0.5D0*(c(k,j)+c(k,j+1)) enddo !d print *,'overlap, p-p: i=',i,' j=',j, !d & ' dist=',dist(maxres2+1,maxres2+2) if(iteli.ne.0.and.itelj.ne.0)then - if (dist(nres2+1,nres2+2).lt.rpp(iteli,itelj)*redfac) then + if (dist(nres2+3,nres2+4).lt.rpp(iteli,itelj)*redfac) then overlap=.true. return endif @@ -2892,7 +2893,7 @@ if (lside) then do i=2,nres-1 do j=1,3 - c(j,nres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) & + c(j,nres2+2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) & +(c(j,i+1)-c(j,i))*vbld_inv(i+1)) ! in wham c(j,maxres2)=0.5D0*(c(j,i-1)+c(j,i+1) enddo @@ -2910,8 +2911,8 @@ endif !#endif if (iti.ne.10) then - alph(i)=alpha(nres+i,i,nres2) - omeg(i)=beta(nres+i,i,nres2,i+1) + alph(i)=alpha(nres+i,i,nres2+2) + omeg(i)=beta(nres+i,i,nres2+2,i+1) endif if(me.eq.king.or..not.out1file)then if (lprn) & diff --git a/source/unres/io.f90 b/source/unres/io.f90 index 328d27b..4936ea8 100644 --- a/source/unres/io.f90 +++ b/source/unres/io.f90 @@ -969,7 +969,7 @@ ! deallocate(c) ! deallocate(dc) ! deallocate(itype) -! allocate(c(3,2*nres+2)) +! allocate(c(3,2*nres+4)) ! allocate(dc(3,0:2*nres+2)) ! allocate(itype(nres+2)) allocate(itel(nres+2)) -- 1.7.9.5