From: Bartlomiej Zaborowski Date: Sat, 6 Oct 2012 07:19:32 +0000 (+0200) Subject: Small changes in source src_CSA_DiL. Compilation works now X-Git-Tag: v.3.2~67^2~2 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=379cf0ccadedbf5ec864d66577b0ebde0fed5e0d Small changes in source src_CSA_DiL. Compilation works now --- diff --git a/bin/unres/CSA/unres_dfa_csa-Yi.exe b/bin/unres/CSA/unres_dfa_csa-Yi.exe index 55d5689..30642a1 100755 Binary files a/bin/unres/CSA/unres_dfa_csa-Yi.exe and b/bin/unres/CSA/unres_dfa_csa-Yi.exe differ diff --git a/source/unres/src_CSA_DiL/COMMON.LOCAL b/source/unres/src_CSA_DiL/COMMON.LOCAL index de5b2fc..23413fb 100644 --- a/source/unres/src_CSA_DiL/COMMON.LOCAL +++ b/source/unres/src_CSA_DiL/COMMON.LOCAL @@ -2,13 +2,13 @@ & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0 integer nlob C Parameters of the virtual-bond-angle probability distribution - common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),-1:1,-1:1), + 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:ntyp),gaussc(3,3,maxlob,-ntyp,ntyp), + & 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 diff --git a/source/unres/src_CSA_DiL/COMMON.TORSION b/source/unres/src_CSA_DiL/COMMON.TORSION index a51c1a9..3c9ae39 100644 --- a/source/unres/src_CSA_DiL/COMMON.TORSION +++ b/source/unres/src_CSA_DiL/COMMON.TORSION @@ -7,13 +7,13 @@ C Torsional constants of the rotation about virtual-bond dihedral angles & vlor1(maxlor,maxtor,maxtor), & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), & itortyp(-ntyp:ntyp),ntortyp, - & nterm(-maxtor,maxtor,-maxtor:maxtor,2), - & nlor(-maxtor:maxtor,-maxtor:maxtor,2) + & nterm(-maxtor:maxtor,-maxtor:maxtor,2), + & nlor(-maxtor:maxtor,-maxtor:maxtor,2) & ,nterm_old C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2 -common /torsiond/ + common /torsiond/ &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2), &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2), &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor, @@ -30,4 +30,4 @@ C surface & ,cc(2,2,-maxtor:maxtor), & dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor), & ctilde(2,2,-maxtor:maxtor), - & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor,maxtor),nloctyp + & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp diff --git a/source/unres/src_CSA_DiL/energy_p_new_barrier.F b/source/unres/src_CSA_DiL/energy_p_new_barrier.F index b4e0b64..c1e8ad3 100644 --- a/source/unres/src_CSA_DiL/energy_p_new_barrier.F +++ b/source/unres/src_CSA_DiL/energy_p_new_barrier.F @@ -4485,9 +4485,6 @@ c write (*,'(a,i2)') 'EBEND ICG=',icg 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)) @@ -4501,7 +4498,6 @@ C Zero the energy function and its derivative at 0 or pi. ichir21=isign(1,itype(i)) ichir22=isign(1,itype(i)) endif ->>>>>>> bartek2 if (i.gt.3) then #ifdef OSF phii=phi(i) diff --git a/source/unres/src_CSA_DiL/initialize_p.F b/source/unres/src_CSA_DiL/initialize_p.F index 4c23815..015faac 100644 --- a/source/unres/src_CSA_DiL/initialize_p.F +++ b/source/unres/src_CSA_DiL/initialize_p.F @@ -135,35 +135,35 @@ C print '(a,$)','Inside initialize' c call memmon_print_usage() do i=1,maxres2 - do j=1,3 - c(j,i)=0.0D0 - dc(j,i)=0.0D0 + do j=1,3 + c(j,i)=0.0D0 + dc(j,i)=0.0D0 enddo enddo do i=1,maxres - do j=1,3 - xloc(j,i)=0.0D0 + do j=1,3 + xloc(j,i)=0.0D0 enddo enddo do i=1,ntyp - do j=1,ntyp - aa(i,j)=0.0D0 - bb(i,j)=0.0D0 - augm(i,j)=0.0D0 - sigma(i,j)=0.0D0 - r0(i,j)=0.0D0 - chi(i,j)=0.0D0 + do j=1,ntyp + aa(i,j)=0.0D0 + bb(i,j)=0.0D0 + augm(i,j)=0.0D0 + sigma(i,j)=0.0D0 + r0(i,j)=0.0D0 + chi(i,j)=0.0D0 enddo - do j=1,2 - bad(i,j)=0.0D0 + do j=1,2 + bad(i,j)=0.0D0 enddo - chip(i)=0.0D0 - alp(i)=0.0D0 - sigma0(i)=0.0D0 - sigii(i)=0.0D0 - rr0(i)=0.0D0 - a0thet(i)=0.0D0 - do j=1,2 + chip(i)=0.0D0 + alp(i)=0.0D0 + sigma0(i)=0.0D0 + sigii(i)=0.0D0 + rr0(i)=0.0D0 + a0thet(i)=0.0D0 + do j=1,2 do ichir1=-1,1 do ichir2=-1,1 athet(j,i,ichir1,ichir2)=0.0D0 @@ -171,40 +171,41 @@ c call memmon_print_usage() enddo enddo enddo - do j=0,3 - polthet(j,i)=0.0D0 + do j=0,3 + polthet(j,i)=0.0D0 enddo - do j=1,3 - gthet(j,i)=0.0D0 + do j=1,3 + gthet(j,i)=0.0D0 enddo - theta0(i)=0.0D0 - sig0(i)=0.0D0 - sigc0(i)=0.0D0 - do j=1,maxlob - bsc(j,i)=0.0D0 - do k=1,3 - censc(k,j,i)=0.0D0 + theta0(i)=0.0D0 + sig0(i)=0.0D0 + sigc0(i)=0.0D0 + do j=1,maxlob + bsc(j,i)=0.0D0 + do k=1,3 + censc(k,j,i)=0.0D0 enddo do k=1,3 - do l=1,3 - gaussc(l,k,j,i)=0.0D0 + do l=1,3 + gaussc(l,k,j,i)=0.0D0 enddo enddo - nlob(i)=0 + nlob(i)=0 enddo enddo nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 do i=-maxtor,maxtor - itortyp(i)=0 - do iblock=1,2 - do j=-maxtor,maxtor - do k=1,maxterm - v1(k,j,i,iblock)=0.0D0 - v2(k,j,i,iblock)=0.0D0 + itortyp(i)=0 + do iblock=1,2 + do j=-maxtor,maxtor + do k=1,maxterm + v1(k,j,i,iblock)=0.0D0 + v2(k,j,i,iblock)=0.0D0 enddo enddo enddo + enddo do iblock=1,2 do i=-maxtor,maxtor do j=-maxtor,maxtor @@ -226,22 +227,22 @@ c call memmon_print_usage() enddo !i enddo !i do i=1,maxres - itype(i)=0 - itel(i)=0 + itype(i)=0 + itel(i)=0 enddo C Initialize the bridge arrays ns=0 nss=0 nhpb=0 do i=1,maxss - iss(i)=0 + iss(i)=0 enddo do i=1,maxdim - dhpb(i)=0.0D0 + dhpb(i)=0.0D0 enddo do i=1,maxres - ihpb(i)=0 - jhpb(i)=0 + ihpb(i)=0 + jhpb(i)=0 enddo C C Initialize timing. diff --git a/source/unres/src_CSA_DiL/parmread.F b/source/unres/src_CSA_DiL/parmread.F index 595a399..44d0370 100644 --- a/source/unres/src_CSA_DiL/parmread.F +++ b/source/unres/src_CSA_DiL/parmread.F @@ -314,8 +314,9 @@ C endif write (2,*) "Start reading THETA_PDB" do i=1,ntyp - read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2), - & (bthet(j,i),j=1,2) + read (ithep_pdb,*,err=111,end=111) a0thet(i), + & (athet(j,i,1,1),j=1,2), + & (bthet(j,i,1,1),j=1,2) read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3) read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3) read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) @@ -508,11 +509,11 @@ C enddo c write (iout,*) 'ntortyp',ntortyp do i=0,ntortyp-1 - do j=-ntortyp,ntortyp + do j=-ntortyp+1,ntortyp-1 read (itorp,*,end=113,err=113) nterm(i,j,iblock), - nlor(i,j,iblock) + & nlor(i,j,iblock) nterm(-i,-j,iblock)=nterm(i,j,iblock) - & nlor(i,j,iblock) + nlor(-i,-j,iblock)=nlor(i,j,iblock) v0ij=0.0d0 si=-1.0d0 do k=1,nterm(i,j,iblock) @@ -563,8 +564,8 @@ C do j=-ntortyp+1,ntortyp-1 do k=-ntortyp+1,ntortyp-1 read (itordp,'(3a1)',end=114,err=114) t1,t2,t3 - write (iout,*) "OK onelett", - & i,j,k,t1,t2,t3 +c write (iout,*) "OK onelett", +c & i,j,k,t1,t2,t3 if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) & .or. t3.ne.toronelet(k)) then @@ -641,7 +642,7 @@ C Matrix of D parameters for two dimesional fourier series write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) do l=1,ntermd_2(i,j,k,iblock) write (iout,'(i5,20f10.5)') - & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)) + & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)), & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) @@ -686,7 +687,6 @@ C write (iout,*) "Coefficients of the cumulants" endif read (ifourier,*) nloctyp - do i=1,nloctyp do i=0,nloctyp-1 read (ifourier,*,end=115,err=115) read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)