From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Tue, 10 Jun 2014 14:54:54 +0000 (+0200)
Subject: Bug fix for reading single residue from pdb
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=a4f594bc7dda8c1341d22f69e65ca8f8502a6642

Bug fix for reading single residue from pdb
---

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