Merge branch 'devel' of https://github.com/openbiosim/sire into featu…

…re_force_lever

README.rst

@@ -116,7 +116,7 @@ Support and Development
 
 Bugs, Comments, Questions
 -------------------------
-For bug reports/sugguestions/complains please file an issue on
+For bug reports/suggestions/complaints please file an issue on
 `GitHub <http://github.com/OpenBioSim/sire/issues>`__.
 
 Developers guide

corelib/src/libs/SireIO/pdb2.cpp

@@ -312,7 +312,7 @@ PDBAtom::PDBAtom(const QString &line, QStringList &errors)
         An array of error messages.
  */
 PDBAtom::PDBAtom(const SireMol::Atom &atom, bool is_ter, const PropertyMap &map, QStringList &errors)
-    : name(atom.name().value().toUpper()), occupancy(1.0), temperature(0.0), element("X"), charge(0), is_het(false),
+    : name(atom.name().value()), occupancy(1.0), temperature(0.0), element("X"), charge(0), is_het(false),
       is_ter(is_ter)
 {
     setSerial(atom.number().value());

doc/source/changelog.rst

@@ -106,6 +106,8 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
 * Fixed bug in :class`sire.legacy.Mol.ResIdxAtomCoordMatcher` by ensuring
   that we only compare residues with the same number of atoms.
 
+* Preserve user atom names when writing to PDB format.
+
 * Please add an item to this changelog when you create your PR
 
 `2023.5.1 <https://github.com/openbiosim/sire/compare/2023.5.0...2023.5.1>`__ - January 2024