Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / unres / io.F90

diff --git a/source/unres/io.F90 b/source/unres/io.F90
index 2fd9e5f..9c53688 100644 (file)
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -1028,7 +1028,7 @@
          enddo
         endif  
       endif
-      
+      print *,"CZY TU DOCHODZE" 
       if (indpdb.eq.0) then
       nres_molec(:)=0
         allocate(sequence(maxres,5))
@@ -1062,10 +1062,12 @@
 ! Read sequence if not taken from the pdb file.
         molec=2
         read (inp,*) nres_molec(molec)
-!        print *,'nres=',nres
+        print *,'nres=',nres_molec(molec)
 !        allocate(sequence(maxres,5))
 !        if (iscode.gt.0) then
           read (inp,'(20a4)') (sequence(i,molec),i=1,nres_molec(molec))
+          print *,"KUR**"
+          print *,(sequence(i,molec),i=1,nres_molec(molec))
 ! Convert sequence to numeric code
 
         do i=1,nres_molec(molec)
@@ -1073,6 +1075,7 @@
           istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
           sequence(i,molec)=sequence(i,molec)(1:2)
           itype(itmp,molec)=rescode(i,sequence(i,molec),iscode,molec)
+          write(iout,*) "NUCLE=", itype(itmp,molec)
         enddo
        endif
 
@@ -1240,6 +1243,7 @@
         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))