From ebc68d56593428261e357aa6139139b70f095b91 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 17 Mar 2020 23:58:52 +0100 Subject: [PATCH] sco format read2sigma wham cluster_wham --- .../src-M-SAXS-homology/read_constr_homology.F | 13 ++++++++----- .../src-M-SAXS-homology/read_constr_homology.F | 13 ++++++++----- 2 files changed, 16 insertions(+), 10 deletions(-) diff --git a/source/cluster/wham/src-M-SAXS-homology/read_constr_homology.F b/source/cluster/wham/src-M-SAXS-homology/read_constr_homology.F index defd236..9268e50 100644 --- a/source/cluster/wham/src-M-SAXS-homology/read_constr_homology.F +++ b/source/cluster/wham/src-M-SAXS-homology/read_constr_homology.F @@ -36,9 +36,11 @@ c & sigma_odl_temp(maxres,maxres,max_template) c c FP - Nov. 2014 Temporary specifications for new vars c - double precision rescore_tmp,x12,y12,z12,rescore2_tmp + double precision rescore_tmp,x12,y12,z12,rescore2_tmp, + & rescore3_tmp double precision, dimension (max_template,maxres) :: rescore double precision, dimension (max_template,maxres) :: rescore2 + double precision, dimension (max_template,maxres) :: rescore3 character*24 tpl_k_rescore c ----------------------------------------------------------------- c Reading multiple PDB ref structures and calculation of retraints @@ -181,14 +183,15 @@ c write(iout,*) "tpl_k_rescore - ",tpl_k_rescore do irec=nnt,nct ! loop for reading res sim if (read2sigma) then read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp, - & idomain_tmp + & rescore3_tmp,idomain_tmp i_tmp=i_tmp+nnt-1 idomain(k,i_tmp)=idomain_tmp rescore(k,i_tmp)=rescore_tmp rescore2(k,i_tmp)=rescore2_tmp - write(iout,'(a7,i5,2f10.5,i5)') "rescore", + rescore3(k,i_tmp)=rescore3_tmp + write(iout,'(a7,i5,3f10.5,i5)') "rescore", & i_tmp,rescore2_tmp,rescore_tmp, - & idomain_tmp + & rescore3_tmp,idomain_tmp else idomain(k,irec)=1 read (ientin,*,end=1401) rescore_tmp @@ -354,7 +357,7 @@ c write (iout,*) "xxtpl(",k,i,") =",xxtpl(k,i) c write (iout,*) "yytpl(",k,i,") =",yytpl(k,i) c write (iout,*) "zztpl(",k,i,") =",zztpl(k,i) c write(iout,*) "rescore(",k,i,") =",rescore(k,i) - sigma_d(k,i)=rescore(k,i) ! right expression ? + sigma_d(k,i)=rescore3(k,i) ! right expression ? if (sigma_d(k,i).ne.0) & sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i)) diff --git a/source/wham/src-M-SAXS-homology/read_constr_homology.F b/source/wham/src-M-SAXS-homology/read_constr_homology.F index ebd23a9..168211e 100644 --- a/source/wham/src-M-SAXS-homology/read_constr_homology.F +++ b/source/wham/src-M-SAXS-homology/read_constr_homology.F @@ -38,9 +38,11 @@ c & sigma_odl_temp(maxres,maxres,max_template) c c FP - Nov. 2014 Temporary specifications for new vars c - double precision rescore_tmp,x12,y12,z12,rescore2_tmp + double precision rescore_tmp,x12,y12,z12,rescore2_tmp, + & rescore3_tmp double precision, dimension (max_template,maxres) :: rescore double precision, dimension (max_template,maxres) :: rescore2 + double precision, dimension (max_template,maxres) :: rescore3 character*24 tpl_k_rescore c ----------------------------------------------------------------- c Reading multiple PDB ref structures and calculation of retraints @@ -182,14 +184,15 @@ c write(iout,*) "tpl_k_rescore - ",tpl_k_rescore do irec=nnt,nct ! loop for reading res sim if (read2sigma) then read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp, - & idomain_tmp + & rescore3_tmp,idomain_tmp i_tmp=i_tmp+nnt-1 idomain(k,i_tmp)=idomain_tmp rescore(k,i_tmp)=rescore_tmp rescore2(k,i_tmp)=rescore2_tmp - write(iout,'(a7,i5,2f10.5,i5)') "rescore", + rescore3(k,i_tmp)=rescore3_tmp + write(iout,'(a7,i5,3f10.5,i5)') "rescore", & i_tmp,rescore2_tmp,rescore_tmp, - & idomain_tmp + & rescore3_tmp,idomain_tmp else idomain(k,irec)=1 read (ientin,*,end=1401) rescore_tmp @@ -355,7 +358,7 @@ c write (iout,*) "xxtpl(",k,i,") =",xxtpl(k,i) c write (iout,*) "yytpl(",k,i,") =",yytpl(k,i) c write (iout,*) "zztpl(",k,i,") =",zztpl(k,i) c write(iout,*) "rescore(",k,i,") =",rescore(k,i) - sigma_d(k,i)=rescore(k,i) ! right expression ? + sigma_d(k,i)=rescore3(k,i) ! right expression ? if (sigma_d(k,i).ne.0) & sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i)) -- 1.7.9.5