From a4f594bc7dda8c1341d22f69e65ca8f8502a6642 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 10 Jun 2014 16:54:54 +0200 Subject: [PATCH] Bug fix for reading single residue from pdb --- source/unres/src_MD-M/readpdb.F | 3 +++ 1 file changed, 3 insertions(+) diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index 978d0ae..5da38bd 100644 --- a/source/unres/src_MD-M/readpdb.F +++ b/source/unres/src_MD-M/readpdb.F @@ -146,6 +146,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue else !unres_pdb do j=1,3 dcj=(c(j,i-2)-c(j,i-3))/2.0 + if (dcj.eq.0) dcj=1.23591524223 c(j,i)=c(j,i-1)+dcj c(j,nres+i)=c(j,i) enddo @@ -165,6 +166,7 @@ C 2/15/2013 by Adam: corrected insertion of the first dummy residue else !unres_pdb do j=1,3 dcj=(c(j,i+3)-c(j,i+2))/2.0 + if (dcj.eq.0) dcj=1.23591524223 c(j,i)=c(j,i+1)-dcj c(j,nres+i)=c(j,i) enddo @@ -199,6 +201,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue else do j=1,3 dcj=(c(j,nres-2)-c(j,nres-3))/2.0 + if (dcj.eq.0) dcj=1.23591524223 c(j,nres)=c(j,nres-1)+dcj c(j,2*nres)=c(j,nres) enddo -- 1.7.9.5