X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_config.f90;h=3f4303ac0a17a5e96f77b87baf4ce8af642b1d10;hb=705644e0cbb7678faefd6fe1bc436159d38ad85d;hp=7a931cca857bada8ffa94883143623fc41268280;hpb=a9930dd81fb12f9ca37898d19e63d8064bf91e03;p=unres4.git

diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index 7a931cc..3f4303a 100644
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -2785,15 +2785,27 @@
 !      write (2,*) "UNRES_PDB",unres_pdb
       ires=0
       ires_old=0
+#ifdef WHAM_RUN
+      do i=1,nres
+       do j=1,5
+        itype(i,j)=0
+       enddo
+      enddo
+#endif
       nres=0
       iii=0
       lsecondary=.false.
       nhfrag=0
       nbfrag=0
+      do j=1,5
+       nres_molec(j)=0
+      enddo
+      
+       
 !-----------------------------
       allocate(hfrag(2,maxres/3)) !(2,maxres/3)
       allocate(bfrag(4,maxres/3)) !(4,maxres/3)
-
+      if(.not. allocated(istype)) allocate(istype(maxres))
       do i=1,100000
         read (ipdbin,'(a80)',end=10) card
 !       write (iout,'(a)') card
@@ -2906,7 +2918,7 @@
 !              nres_molec(molecule)=nres_molec(molecule)+1
             else
              molecule=2
-              itype(ires,molecule)=rescode(ires,res(2:4),0,molecule)
+              itype(ires,molecule)=rescode(ires,res(2:3),0,molecule)
 !              nres_molec(molecule)=nres_molec(molecule)+1
              read (card(19:19),'(a1)') sugar
              isugar=sugarcode(sugar,ires)
@@ -3029,7 +3041,8 @@
            molecule=5
            nres_molec(molecule)=nres_molec(molecule)+1
            print *,"HERE",nres_molec(molecule)
-           itype(ires,molecule)=rescode(ires,res(2:4),0,molecule)
+           res=res(2:3)//' '
+           itype(ires,molecule)=rescode(ires,res,0,molecule)
            read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
           endif
         endif !atom
@@ -3280,7 +3293,9 @@
 ! NOW LETS ROCK! SORTING
       allocate(c_temporary(3,2*nres))
       allocate(itype_temporary(nres,5))
-      allocate(molnum(nres+1))
+      if (.not.allocated(molnum)) allocate(molnum(nres+1))
+      if (.not.allocated(istype)) write(iout,*) &
+          "SOMETHING WRONG WITH ISTYTPE"
       allocate(istype_temp(nres))
        itype_temporary(:,:)=0
       seqalingbegin=1