character*2 kic2
character*24 model_ki_dist, model_ki_angle
character*500 controlcard
- integer ki, i, j, k, l, ii_in_use(maxdim)
+ 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
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 & "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 & "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)*