From e939008d2337dc3e36fffd090eb85899714979f3 Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Fri, 15 Oct 2010 09:10:43 +0200
Subject: [PATCH] also read element column in charmm pdb import mode
---
modules/io/src/mol/pdb_reader.cc | 36 +++++++++++++++-----------------
1 file changed, 17 insertions(+), 19 deletions(-)
diff --git a/modules/io/src/mol/pdb_reader.cc b/modules/io/src/mol/pdb_reader.cc
index 909a4ec75..6fad3dc2c 100644
--- a/modules/io/src/mol/pdb_reader.cc
+++ b/modules/io/src/mol/pdb_reader.cc
@@ -456,26 +456,24 @@ void PDBReader::ParseAndAddAtom(const StringRef& line, int line_num,
}
LOG_TRACE( "line: [" << line << "]" );
String s_ele;
- if (!(PDB::Flags() & PDB::CHARMM_FORMAT)) {
- // determine element from element column (77-78, right justified) if
- // present otherwise set to empty String. It is up to the builder to
- // determine the correct element in that case.
- if (line.length()>=78) { // element column present
- if(line[76]==' ' && line[77]==' ') { // both characters are empty
- s_ele="";
- } else if(line[76]!=' ' || line[77]!=' ') { // at least one character not
- // empty
- if(line[76]==' ' && line[77]!=' ') { // single character element,
- // right justified
- s_ele=line.substr(77,1).str();
- } else if(line[76]!=' ' && line[77]==' ') {// single character element,
- // left justified
- s_ele=line.substr(76,1).str();
- } else { // Real character element
- s_ele=line.substr(76,2).str();
- }
+ // determine element from element column (77-78, right justified) if
+ // present otherwise set to empty String. It is up to the builder to
+ // determine the correct element in that case.
+ if (line.length()>=78) { // element column present
+ if(line[76]==' ' && line[77]==' ') { // both characters are empty
+ s_ele="";
+ } else if(line[76]!=' ' || line[77]!=' ') { // at least one character not
+ // empty
+ if(line[76]==' ' && line[77]!=' ') { // single character element,
+ // right justified
+ s_ele=line.substr(77,1).str();
+ } else if(line[76]!=' ' && line[77]==' ') {// single character element,
+ // left justified
+ s_ele=line.substr(76,1).str();
+ } else { // Real character element
+ s_ele=line.substr(76,2).str();
}
- }
+ }
}
String aname(atom_name.str());
// some postprocessing
--
GitLab