gfortran error

[unres.git] / source / unres / src_MD-M / readrtns_CSA.F

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 3a4981c..2cbb825 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -963,7 +963,7 @@ c----------------------
           call MPI_Finalize(MPI_COMM_WORLD,IERROR)
           stop 'Error reading reference structure'
 #endif
-   39     call chainbuild
+   39     call chainbuild_extconf
           call setup_var
 czscore          call geom_to_var(nvar,coord_exp_zs(1,1))
           nstart_sup=nnt
@@ -1082,7 +1082,10 @@ C initial geometry.
             enddo
             return
           else
+            write (iout,*) "Calling read_ang"
             call read_angles(inp,*36)
+            write (iout,*) "Calling chainbuild"
+            call chainbuild_extconf
           endif
           goto 37
    36     write (iout,'(a)') 'Error reading angle file.'
@@ -1107,6 +1110,53 @@ C initial geometry.
           omeg(i)=-120d0*deg2rad
           if (itype(i).le.0) omeg(i)=-omeg(i)
          enddo
+c from old chainbuild
+C
+C Define the origin and orientation of the coordinate system and locate the
+C first three CA's and SC(2).
+C
+      call orig_frame
+*
+* Build the alpha-carbon chain.
+*
+      do i=4,nres
+       call locate_next_res(i)
+      enddo     
+C
+C First and last SC must coincide with the corresponding CA.
+C
+      do j=1,3
+       dc(j,nres+1)=0.0D0
+        dc_norm(j,nres+1)=0.0D0
+       dc(j,nres+nres)=0.0D0
+        dc_norm(j,nres+nres)=0.0D0
+        c(j,nres+1)=c(j,1)
+        c(j,nres+nres)=c(j,nres)
+      enddo
+C
+C Define the origin and orientation of the coordinate system and locate the
+C first three CA's and SC(2).
+C
+      call orig_frame
+*
+* Build the alpha-carbon chain.
+*
+      do i=4,nres
+       call locate_next_res(i)
+      enddo     
+C
+C First and last SC must coincide with the corresponding CA.
+C
+      do j=1,3
+       dc(j,nres+1)=0.0D0
+        dc_norm(j,nres+1)=0.0D0
+       dc(j,nres+nres)=0.0D0
+        dc_norm(j,nres+nres)=0.0D0
+        c(j,nres+1)=c(j,1)
+        c(j,nres+nres)=c(j,nres)
+      enddo
+
+c
         else
           if(me.eq.king.or..not.out1file)
      &     write (iout,'(a)') 'Random-generated initial geometry.'
@@ -2101,7 +2151,7 @@ c      print *,ithep_pdb," opened"
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old',readonly)
       call getenv_loc('LIPTRANPAR',liptranname)
-      open (iliptranpar,file=liptranname,status='old',action='read')
+      open (iliptranpar,file=liptranname,status='old',readonly)
 #ifndef CRYST_SC
       call getenv_loc('ROTPARPDB',rotname_pdb)
       open (irotam_pdb,file=rotname_pdb,status='old',action='read')