From 32e6a2acce59b6cf4ba4addd790bfaeccff42f02 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 3 Mar 2014 06:12:50 +0100 Subject: [PATCH] poprawka w refsysie --- source/unres/src_MD-M/readpdb.F | 6 ++++-- source/unres/src_MD-M/refsys.f | 3 ++- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index 6b385fe..ca0be94 100644 --- 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 --- 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 -- 1.7.9.5