changes in wham and unres

[unres4.git] / source / unres / io_config.f90

diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index 4ea7805..3f4303a 100644 (file)
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -2522,6 +2522,8 @@
       allocate(dhead_scphoi(ntyp_molec(1)))
       allocate(rborn_scphoi(ntyp_molec(1)))
       allocate(rborn_scphoj(ntyp_molec(1)))
+      allocate(alphi_scpho(ntyp_molec(1)))
+
 
 !      j=1
        do j=1,ntyp_molec(1) ! without U then we will take T for U
@@ -2536,7 +2538,8 @@
         read(isidep_scpho,*) &
        (wqdip_scpho(k,j),k=1,2),wqq_scpho(j),dhead_scphoi(j)
         read(isidep_scpho,*) &
-         epsintab_scpho(j),alphapol_scpho(j),rborn_scphoi(j),rborn_scphoj(j)
+         epsintab_scpho(j),alphapol_scpho(j),rborn_scphoi(j),rborn_scphoj(j), &
+         alphi_scpho(j)
        
        END DO
       allocate(aa_scpho(ntyp_molec(1)))
@@ -2782,15 +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
@@ -2903,7 +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)
@@ -3026,7 +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
@@ -3277,7 +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