From 4a883dfc53c2cd278ff8e64898f856649f77c654 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 5 Dec 2012 14:01:05 +0100 Subject: [PATCH] zmaina w xdrf --- source/unres/src_MD-M/readpdb.F | 1 + source/wham/src-M/parmread.F | 10 +++++++--- source/wham/src-M/readpdb.f | 4 +++- 3 files changed, 11 insertions(+), 4 deletions(-) diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index df77eba..1cfb213 100644 --- 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 --- 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 --- 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) -- 1.7.9.5