From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 29 Apr 2016 17:46:49 +0000 (+0200)
Subject: next correction to last commit with DIST2_CUT
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=b92d7b5c34a76eb00383fad041058959f17b2cdf;p=unres.git

next correction to last commit with DIST2_CUT
---

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 94dbea7..0b6f1ae 100644
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2890,7 +2890,7 @@ c           write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
               y12=c(2,i)-c(2,j)
               z12=c(3,i)-c(3,j)
               distal=dsqrt(x12*x12+y12*y12+z12*z12) 
-              write (iout,*) k,i,j,distal,dist2_cut
+c              write (iout,*) k,i,j,distal,dist2_cut
 
             if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
      &            .and. distal.le.dist2_cut ) then
@@ -3085,24 +3085,24 @@ 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(2f8.2,1x,l1,4x))') 
+       write(iout,'(3i5,100(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
-        write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*dih(ki,i),
+        write (iout,'(i5,100(2f8.2,4x))') i,(rad2deg*dih(ki,i),
      &      rad2deg/dsqrt(sigma_dih(ki,i)),ki=1,constr_homology)
        enddo
        write (iout,*) "Virtual-bond angle restraints from templates"
        do i=nnt+2,lim_theta
-        write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
+        write (iout,'(i5,100(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
      &      rad2deg/dsqrt(sigma_theta(ki,i)),ki=1,constr_homology)
        enddo
        write (iout,*) "SC restraints from templates"
        do i=nnt,lim_xx
-        write(iout,'(i5,10(4f8.2,4x))') i,
+        write(iout,'(i5,100(4f8.2,4x))') i,
      &  (xxtpl(ki,i),yytpl(ki,i),zztpl(ki,i),
      &   1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology)
        enddo