zmaina w xdrf

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index df77eba..1cfb213 100644 (file)
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -229,6 +229,7 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
           endif
          enddo
       enddo
+      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)

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 84f725c..cac4bd6 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -1024,9 +1024,13 @@ C----------------------- LJK potential --------------------------------
       endif
       goto 50
 C---------------------- GB or BP potential -----------------------------
-   30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
-     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
-     &  (alp(i),i=1,ntyp)
+   30 do i=1,ntyp
+       read (isidep,*)(eps(i,j),j=i,ntyp)
+      enddo
+      read (isidep,*)(sigma0(i),i=1,ntyp)
+      read (isidep,*)(sigii(i),i=1,ntyp)
+      read (isidep,*)(chip(i),i=1,ntyp)
+      read (isidep,*)(alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp

diff --git a/source/wham/src-M/readpdb.f b/source/wham/src-M/readpdb.f
index 24bd600..a65709e 100644 (file)
--- a/source/wham/src-M/readpdb.f
+++ b/source/wham/src-M/readpdb.f
@@ -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.ntyp1).and.(i.gt.2)) 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)