X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadpdb.F;h=db10d83f832c1f2bcd373a16defe08477d611667;hb=3dbe5ceeea4b858bc25fa1469237e697c0bf293f;hp=973ef1614178b5c32481be79298a201d171f6844;hpb=f53d2f56ffdf788a1429ecd19bfb5f3de055204d;p=unres.git

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index 973ef16..db10d83 100644
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -45,7 +45,7 @@ crc----------------------------------------
         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
           if (unres_pdb) then
@@ -78,7 +78,7 @@ 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          
@@ -117,7 +117,7 @@ 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
@@ -138,7 +138,7 @@ 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
         if (unres_pdb) then
           c(1,nres)=c(1,nres-1)+3.8d0
           c(2,nres)=c(2,nres-1)
@@ -160,7 +160,7 @@ 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
         if (unres_pdb) then
@@ -213,7 +213,7 @@ 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)) then
       chain_length=lll-1
       kkk=kkk+1
 c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
@@ -348,7 +348,7 @@ c---------------------------------------------------------------------------
 #endif
       do i=1,nres-1
         iti=itype(i)
-        if (iti.ne.21 .and. itype(i+1).ne.21 .and. 
+        if (iti.ne.ntyp1 .and. itype(i+1).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
 ctest          stop
@@ -431,7 +431,7 @@ c-------------------------------------------------------------------------------
         enddo
       enddo
       do i=2,nres-1
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i))
           enddo
@@ -451,7 +451,7 @@ c-------------------------------------------------------------------------------
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
         it=itype(i)
-        if (it.ne.10 .and. itype(i).ne.21) then
+        if (it.ne.10 .and. itype(i).ne.ntyp1) then
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
 c   x_prime, y_prime and z_prime