poprawka w refsysie

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index 6b385fe..ca0be94 100644 (file)
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -50,7 +50,7 @@ C End current chain
           itype(ires_old-1)=ntyp1 
           itype(ires_old)=ntyp1
           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)
@@ -119,7 +119,7 @@ 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)
+        write (iout,*) i,itype(i),itype(i+1)
         if (itype(i).eq.ntyp1) then
          if (itype(i+1).eq.ntyp1) then
 C 16/01/2014 by Adasko: Adding to dummy atoms in the chain
@@ -127,12 +127,14 @@ 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

diff --git a/source/unres/src_MD-M/refsys.f b/source/unres/src_MD-M/refsys.f
index dff4aa7..21fcc1f 100644 (file)
--- a/source/unres/src_MD-M/refsys.f
+++ b/source/unres/src_MD-M/refsys.f
@@ -1,4 +1,4 @@
-      subroutine refsys(fail)
+      subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
 c This subroutine calculates unit vectors of a local reference system
 c defined by atoms (i2), (i3), and (i4). The x axis is the axis from
 c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms
@@ -21,6 +21,7 @@ c      print *,fail
       s2=0.0
       print *,s1,s2
       do 1 i=1,3
+      print *, i2,i3,i4
       zi=c(i,i2)-c(i,i3)
       ui=c(i,i4)-c(i,i3)
       print *,zi,ui