X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadpdb.F;h=5da38bdc2d5a0286fbd0ebaa2b60ed0a3fd70e82;hb=a4f594bc7dda8c1341d22f69e65ca8f8502a6642;hp=6b385fecab2a0ad63737ed340eb37066c969b2c7;hpb=2ec03757b68a8fb1a604a7f84f83086291fc75db;p=unres.git

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index 6b385fe..5da38bd 100644
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -17,8 +17,11 @@ C geometry.
       character*80 card
       dimension sccor(3,20)
       double precision e1(3),e2(3),e3(3)
-      integer rescode
+      integer rescode,iterter(maxres)
       logical fail
+      do i=1,maxres
+         iterter(i)=0
+      enddo
       ibeg=1
       lsecondary=.false.
       nhfrag=0
@@ -48,9 +51,11 @@ crc----------------------------------------
 C End current chain
           ires_old=ires+2
           itype(ires_old-1)=ntyp1 
+          iterter(ires_old-1)=1
           itype(ires_old)=ntyp1
+          iterter(ires_old)=1
           ibeg=2
-c          write (iout,*) "Chain ended",ires,ishift,ires_old
+          write (iout,*) "Chain ended",ires,ishift,ires_old
           if (unres_pdb) then
             do j=1,3
               dc(j,ires)=sccor(j,iii)
@@ -119,26 +124,29 @@ C Calculate dummy residue coordinates inside the "chain" of a multichain
 C system
       nres=ires
       do i=2,nres-1
-c        write (iout,*) i,itype(i)
-        if (itype(i).eq.ntyp1) then
-         if (itype(i+1).eq.ntyp1) then
+        write (iout,*) i,itype(i),itype(i+1)
+        if (itype(i).eq.ntyp1.and.iterter(i).eq.1) then
+         if (itype(i+1).eq.ntyp1.and.iterter(i+1).eq.1 ) then
 C 16/01/2014 by Adasko: Adding to dummy atoms in the chain
 C first is connected prevous chain (itype(i+1).eq.ntyp1)=true
 C second dummy atom is conected to next chain itype(i+1).eq.ntyp1=false
            if (unres_pdb) then
 C 2/15/2013 by Adam: corrected insertion of the last dummy residue
+            print *,i,'tu dochodze'
             call refsys(i-3,i-2,i-1,e1,e2,e3,fail)
             if (fail) then
               e2(1)=0.0d0
               e2(2)=1.0d0
               e2(3)=0.0d0
             endif !fail
+            print *,i,'a tu?'
             do j=1,3
              c(j,i)=c(j,i-1)-1.9d0*e2(j)
             enddo
            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     
@@ -158,6 +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
@@ -192,6 +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