From 1e7a150d5da60780344205393464d0c8f63ea127 Mon Sep 17 00:00:00 2001
From: Tobias Schmidt <tobias.schmidt@unibas.ch>
Date: Fri, 28 Oct 2011 11:58:08 +0200
Subject: [PATCH] improve python export of chemtypes
---
modules/mol/base/pymod/export_residue.cc | 13 ++++++++++++-
1 file changed, 12 insertions(+), 1 deletion(-)
diff --git a/modules/mol/base/pymod/export_residue.cc b/modules/mol/base/pymod/export_residue.cc
index 272c96d5c..a006f2691 100644
--- a/modules/mol/base/pymod/export_residue.cc
+++ b/modules/mol/base/pymod/export_residue.cc
@@ -73,7 +73,7 @@ void export_Residue()
;
implicitly_convertible<char, ChemClass>();
- class_<ChemType>("ChemType", init<char>(args("chem_type")))
+ object ct_class = class_<ChemType>("ChemType", init<char>(args("chem_type")))
.def(self!=self)
.def(self==self)
.def(self_ns::str(self))
@@ -85,8 +85,19 @@ void export_Residue()
.def("IsDrug", &ChemType::IsDrug)
.def("IsNonCanonical", &ChemType::IsNonCanonical)
.def("IsKnown", &ChemType::IsKnown)
+ .def("IsWater", &ChemType::IsWater)
;
implicitly_convertible<char, ChemType>();
+ ct_class.attr("IONS")=char(ChemType::IONS);
+ ct_class.attr("NONCANONICALMOLS")=char(ChemType::NONCANONICALMOLS);
+ ct_class.attr("SACCHARIDES")=char(ChemType::SACCHARIDES);
+ ct_class.attr("NUCLEOTIDES")=char(ChemType::NUCLEOTIDES);
+ ct_class.attr("AMINOACIDS")=char(ChemType::AMINOACIDS);
+ ct_class.attr("COENZYMES")=char(ChemType::COENZYMES);
+ ct_class.attr("WATERCOORDIONS")=char(ChemType::WATERCOORDIONS);
+ ct_class.attr("DRUGS")=char(ChemType::DRUGS);
+ ct_class.attr("WATERS")=char(ChemType::WATERS);
+ ct_class.attr("UNKNOWN")=char(ChemType::UNKNOWN);
class_<ResNum>("ResNum", init<int>(args("num")))
.def(init<int,char>(args("num", "ins_code")))
--
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