X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=73ffe83c721c92f3590f0983cf572d4e3959f5b2;hb=fb112c2c0d337f5433d28f2c66ecf420102e63f0;hp=3aa5fd6d1bc0cd38cc0af2f5eb5cc3533d687d51;hpb=4c8b3525a22636eb28709e3f43c91127f57f8637;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 3aa5fd6..73ffe83 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -2719,7 +2719,7 @@ c & sigma_odl_temp(maxres,maxres,max_template) 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 @@ -2772,6 +2772,22 @@ c 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 @@ -2787,16 +2803,15 @@ c From read_dist_constr (commented out 25/11/2014 <-> res sim) 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 @@ -2805,7 +2820,6 @@ c rescore(k,irec)=rescore_tmp+1.0d0 ! to avoid 0 values 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) @@ -2849,8 +2863,11 @@ c do i = nnt,nct-2 ! alternative for bounds as used to assign dist restr 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 @@ -2913,9 +2930,13 @@ c sigma_odl(k,ii)=sigma_odl(k,ii)*sigma_odl(k,ii) 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 @@ -2946,8 +2967,8 @@ c & "rescore(",k,i-1,") =",rescore(k,i-1), 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) @@ -2956,9 +2977,8 @@ c rescore(k,i-2)*rescore(k,i-3) ! right expression ? 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 @@ -2984,16 +3004,16 @@ c write(iout,*) "rescore(",k,i,") =",rescore(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)* 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') @@ -3026,11 +3046,36 @@ c write(iout,*) "rescore(",k,i,") =",rescore(k,i) 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, @@ -3045,8 +3090,10 @@ cd write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d 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