zmiany, wylaczenie diagnostyki, dzialajacy WHAM

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

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index 6b385fe..978d0ae 100644 (file)
--- 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)
@@ -119,20 +124,22 @@ 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