character*2 kic2
character*24 model_ki_dist, model_ki_angle
character*500 controlcard
- integer ki, i, j, k, l
+ integer ki, i, j, k, l, ii_in_use(maxdim),i_tmp,idomain_tmp
logical lprn /.true./
c
c FP - Nov. 2014 Temporary specifications for new vars
lim_theta=0
lim_xx=0
c
+ write(iout,*) 'nnt=',nnt,'nct=',nct
+c
+ do i = nnt,nct
+ do k=1,constr_homology
+ idomain(k,i)=0
+ enddo
+ enddo
+
+ ii=0
+ do i = nnt,nct-2
+ do j=i+2,nct
+ ii=ii+1
+ ii_in_use(ii)=0
+ enddo
+ enddo
+
do k=1,constr_homology
c
c
c write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
open (ientin,file=tpl_k_rescore,status='old')
- do irec=1,maxdim ! loop for reading res sim
- if (irec.eq.1) then
- rescore(k,irec)=0.0d0
- goto 1301
- endif
+ if (nnt.gt.1) rescore(k,1)=0.0d0
+ do irec=nnt,maxdim ! loop for reading res sim
if (read2sigma) then
- read (ientin,*,end=1401) rescore2_tmp,rescore_tmp,
- & idomain(k,irec)
- rescore(k,irec)=0.5d0*(rescore_tmp+0.5d0)
- rescore2(k,irec)=0.5d0*(rescore2_tmp+0.5d0)
+ read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp,
+ & idomain_tmp
+ i_tmp=i_tmp+nnt-1
+ idomain(k,i_tmp)=idomain_tmp
+ rescore(k,i_tmp)=0.5d0*(rescore_tmp+0.5d0)
+ rescore2(k,i_tmp)=0.5d0*(rescore2_tmp+0.5d0)
else
idomain(k,irec)=1
read (ientin,*,end=1401) rescore_tmp
rescore(k,irec)=0.5d0*(rescore_tmp+0.5d0) ! alt transf to reduce scores
c write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
endif
- 1301 continue
enddo
1401 continue
close (ientin)
c do j=i+2,nct ! ibid
if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0) then
-
+
ii=ii+1
+ ii_in_use(ii)=1
+ l_homo(k,ii)=.true.
+
c write (iout,*) "k",k
c write (iout,*) "i",i," j",j," constr_homology",
c & constr_homology
c
c sigma_odl(k,ii)=sigma_odl_temp(i,j,k)* ! new var read from file (?)
c & sigma_odl_temp(i,j,k) ! not inverse because of use of res. similarity
+ else
+ ii=ii+1
+ l_homo(k,ii)=.false.
endif
enddo
enddo
+ lim_odl=ii
endif
c
c Theta, dihedral and SC retraints
c & "rescore(",k,i-2,") =",rescore(k,i-2),
c & "rescore(",k,i-3,") =",rescore(k,i-3)
- sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+
- & rescore(k,i-2)+rescore(k,i-3) ! right expression ?
+ sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
+ & rescore(k,i-2)+rescore(k,i-3))/4.0
c
c write (iout,*) "Raw sigmas for dihedral angle restraints"
c write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
c Instead of res sim other local measure of b/b str reliability possible
sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
c sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
- if (i-nnt-2.gt.lim_dih) lim_dih=i-nnt-2 ! right?
-c if (i+nnt-1.gt.lim_dih) lim_dih=i+nnt-1 ! original when readin i from file
enddo
+ lim_dih=nct-nnt-2
endif
if (waga_theta.gt.0.0d0) then
c & "rescore(",k,i-1,") =",rescore(k,i-1),
c & "rescore(",k,i-2,") =",rescore(k,i-2)
c read (ientin,*) sigma_theta(k,i) ! 1st variant
- sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+
- & rescore(k,i-2) ! right expression ?
+ sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
+ & rescore(k,i-2)/3.0
sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
c sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
c rescore(k,i-2) ! right expression ?
c sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
- if (i-nnt-1.gt.lim_theta) lim_theta=i-nnt-1 ! right?
enddo
endif
+ lim_theta=nct-nnt-1
if (waga_d.gt.0.0d0) then
c open (ientin,file=tpl_k_sigma_d,status='old')
c sigma_d(k,i)=hmscore(k)*rescore(k,i) ! right expression ?
c sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i)
c read (ientin,*) sigma_d(k,i) ! 1st variant
- if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right?
enddo
+ lim_xx=nct-nnt+1
endif
enddo
- if (waga_dist.ne.0.0d0) lim_odl=ii
+c
+c remove distance restraints not used in any model from the list
+c shift data in all arrays
+c
+ if (waga_dist.ne.0.0d0) then
+ ii=0
+ do i=nnt,nct-2
+ do j=i+2,nct
+ ii=ii+1
+ if (ii_in_use(ii).eq.0) then
+ do ki=ii,lim_odl-1
+ ires_homo(ki)=ires_homo(ki+1)
+ jres_homo(ki)=jres_homo(ki+1)
+ ii_in_use(ki)=ii_in_use(ki+1)
+ do k=1,constr_homology
+ odl(k,ki)=odl(k,ki+1)
+ sigma_odl(k,ki)=sigma_odl(k,ki+1)
+ l_homo(k,ki)=l_homo(k,ki+1)
+ enddo
+ enddo
+ ii=ii-1
+ lim_odl=lim_odl-1
+ endif
+ enddo
+ enddo
+ endif
if (constr_homology.gt.0) call homology_partition
if (constr_homology.gt.0) call init_int_table
cd write (iout,*) "homology_partition: lim_theta= ",lim_theta,
if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
write (iout,*) "Distance restraints from templates"
do ii=1,lim_odl
- write(iout,'(3i5,10(2f16.2,4x))') ii,ires_homo(ii),jres_homo(ii),
- & (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),ki=1,constr_homology)
+ write(iout,'(3i5,10(2f8.2,1x,l1,4x))')
+ & ii,ires_homo(ii),jres_homo(ii),
+ & (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),l_homo(ki,ii),
+ & ki=1,constr_homology)
enddo
write (iout,*) "Dihedral angle restraints from templates"
do i=nnt+3,lim_dih
projects / unres.git / blobdiff