X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio.F90;h=61270e5a27c375c45c5c57eaae754ad992c5705f;hb=f7883bb11fc7df1ed921187999982670d26e6fa5;hp=2a6147e7984a62c36bd49c55a89d572e9cd7ab64;hpb=52d6371a0781ac6214af501666a2fbffbded3a40;p=unres4.git

diff --git a/source/unres/io.F90 b/source/unres/io.F90
index 2a6147e..61270e5 100644
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -807,6 +807,7 @@
       call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
       call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
       call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
+      call reada(weightcard,'WCATNUCL',wcatnucl,0.0d0)
       call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
       call reada(weightcard,'WSCPHO',wscpho,0.0d0)
       call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
@@ -852,6 +853,7 @@
           weights(47)=wpepbase
           weights(48)=wscpho
           weights(49)=wpeppho
+          weights(50)=wcatnucl
 
       if(me.eq.king.or..not.out1file) &
        write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
@@ -1056,7 +1058,8 @@
         do i=1,nres_molec(molec)
           itmp=itmp+1
           istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
-          itype(itmp,molec)=rescode(i,sequence(i,molec)(1:2),iscode,molec)
+          sequence(i,molec)=sequence(i,molec)(1:2)
+          itype(itmp,molec)=rescode(i,sequence(i,molec),iscode,molec)
         enddo
        endif
 
@@ -1224,6 +1227,7 @@
         enddo 
       else if (ndih_constr.lt.0) then
         raw_psipred=.true.
+        allocate(idih_constr(nres))
         allocate(secprob(3,nres))
         allocate(vpsipred(3,nres))
         allocate(sdihed(2,nres))