X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Freadpdb.f;h=a65709e964639f484c57a459ad9f1ab365e50384;hb=4a883dfc53c2cd278ff8e64898f856649f77c654;hp=93c9cbeac7eef93267f4c62071ab98a36cb4c39b;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/wham/src-M/readpdb.f b/source/wham/src-M/readpdb.f
index 93c9cbe..a65709e 100644
--- a/source/wham/src-M/readpdb.f
+++ b/source/wham/src-M/readpdb.f
@@ -27,7 +27,7 @@ C geometry.
         else if (card(:3).eq.'TER') then
 C End current chain
           ires_old=ires+1 
-          itype(ires_old)=21
+          itype(ires_old)=ntyp1
           ibeg=2
 c          write (iout,*) "Chain ended",ires,ishift,ires_old
           call sccenter(ires,iii,sccor)
@@ -48,7 +48,7 @@ c            write (iout,'(a80)') card
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
 c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
               ibeg=0          
@@ -85,7 +85,7 @@ C system
       nres=ires
       do i=2,nres-1
 c        write (iout,*) i,itype(i)
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 c          write (iout,*) "dummy",i,itype(i)
           do j=1,3
             c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
@@ -100,7 +100,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         do j=1,3
           dcj=c(j,nres-2)-c(j,nres-3)
           c(j,nres)=c(j,nres-1)+dcj
@@ -116,7 +116,7 @@ C Calculate the CM of the last side chain.
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         do j=1,3
@@ -163,7 +163,7 @@ C Splits to single chain if occurs
       lll=lll+1
 cc      write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
       if (i.gt.1) then 
-      if (itype(i-1).eq.21) then
+      if ((itype(i-1).eq.ntyp1).and.(i.gt.2).and.(i.ne.nres)) then
       chain_length=lll-1
       kkk=kkk+1
 c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
@@ -179,6 +179,8 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
           endif
          enddo
       enddo
+      if (chain_length.eq.0) chain_length=nres
+      write (iout,*) chain_length
       do j=1,3
       chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
       chain_rep(j,chain_length+nres,symetr)
@@ -281,7 +283,7 @@ c---------------------------------------------------------------------------
       do i=2,nres
         iti=itype(i)
         write (iout,*) i,i-1,(c(j,i),j=1,3),(c(j,i-1),j=1,3),dist(i,i-1)
-        if (itype(i-1).ne.21 .and. itype(i).ne.21 .and.
+        if (itype(i-1).ne.ntyp1 .and. itype(i).ne.ntyp1 .and.
      &    (dist(i,i-1).lt.2.0D0 .or. dist(i,i-1).gt.5.0D0)) then
           write (iout,'(a,i4)') 'Bad Cartesians for residue',i
           stop
@@ -289,12 +291,12 @@ c---------------------------------------------------------------------------
         theta(i+1)=alpha(i-1,i,i+1)
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         do j=1,3
           c(j,1)=c(j,2)+(c(j,3)-c(j,4))
         enddo
       endif
-      if (itype(nres).eq.21) then
+      if (itype(nres).eq.ntyp1) then
         do j=1,3
           c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3))
         enddo