X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadpdb.F;h=7aa8fd41b9d593a5b850536c668bbcb9568f9252;hb=d09b54932dd8b227a90f50766bae56f6bf66189c;hp=978d0aeb75a70b93e5037bb173054aabdf3b5c6e;hpb=1e3c2bda475e5d4031b8dab868bb8bf379a9e388;p=unres.git

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index 978d0ae..7aa8fd4 100644
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -17,7 +17,7 @@ C geometry.
       character*80 card
       dimension sccor(3,20)
       double precision e1(3),e2(3),e3(3)
-      integer rescode,iterter(maxres)
+      integer rescode,iterter(maxres),cou
       logical fail
       do i=1,maxres
          iterter(i)=0
@@ -80,7 +80,7 @@ C Calculate the CM of the preceding residue.
             endif
 C Start new residue.
 c            write (iout,'(a80)') card
-            read (card(24:26),*) ires
+            read (card(23:26),*) ires
             read (card(18:20),'(a3)') res
             if (ibeg.eq.1) then
               ishift=ires-1
@@ -146,6 +146,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue
            else   !unres_pdb
            do j=1,3
              dcj=(c(j,i-2)-c(j,i-3))/2.0
+            if (dcj.eq.0) dcj=1.23591524223
              c(j,i)=c(j,i-1)+dcj
              c(j,nres+i)=c(j,i)
            enddo     
@@ -165,6 +166,7 @@ C 2/15/2013 by Adam: corrected insertion of the first dummy residue
           else !unres_pdb
            do j=1,3
             dcj=(c(j,i+3)-c(j,i+2))/2.0
+            if (dcj.eq.0) dcj=1.23591524223
             c(j,i)=c(j,i+1)-dcj
             c(j,nres+i)=c(j,i)
            enddo
@@ -199,6 +201,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue
         else
         do j=1,3
           dcj=(c(j,nres-2)-c(j,nres-3))/2.0
+            if (dcj.eq.0) dcj=1.23591524223
           c(j,nres)=c(j,nres-1)+dcj
           c(j,2*nres)=c(j,nres)
         enddo
@@ -243,6 +246,7 @@ C Calculate internal coordinates.
      &    (c(j,nres+ires),j=1,3)
        enddo
       endif
+C      print *,"before int_from_cart"
       call int_from_cart(.true.,.false.)
       call sc_loc_geom(.true.)
       do i=1,nres
@@ -366,7 +370,6 @@ cc enddiag
          hfrag(i,j)=hfrag(i,j)-ishift
         enddo
       enddo
-
       return
       end
 c---------------------------------------------------------------------------
@@ -434,6 +437,7 @@ c          vbld(nres)=3.8d0
 c          vbld_inv(nres)=1.0d0/vbld(2)
 c        endif
 c      endif
+      print *,"A TU2"
       if (lside) then
         do i=2,nres-1
           do j=1,3