mirror of
https://github.com/openbabel/openbabel.git
synced 2026-08-04 10:23:18 -05:00
Geoffrey Hutchison
113220be4c
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-1-x
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r1918 | ghutchis | 2007-03-30 14:25:42 -0400 (Fri, 30 Mar 2007) | 2 lines
Produce a better "clean" before creating a distribution tar
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r1919 | ghutchis | 2007-03-30 16:46:51 -0400 (Fri, 30 Mar 2007) | 7 lines
* include/openbabel/residue.h: Hide some residue names (e.g.,
_1MG) from SWIG wrappers -- such constants are not valid symbols
in some languages like Ruby.
* scripts/ Update accordingly.
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r1920 | ghutchis | 2007-03-30 16:47:12 -0400 (Fri, 30 Mar 2007) | 4 lines
* src/base.cpp: Additional "What's new" documentation for 2.1
release.
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r1921 | ghutchis | 2007-03-30 16:47:34 -0400 (Fri, 30 Mar 2007) | 2 lines
(missed changelog update.)
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r1922 | ghutchis | 2007-03-30 17:53:27 -0400 (Fri, 30 Mar 2007) | 2 lines
Updated to use Ruby-style API names via SWIG -autorename
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r1923 | ghutchis | 2007-04-02 22:41:53 -0400 (Mon, 02 Apr 2007) | 7 lines
* include/openbabel/residue.h: Undo previous change. Rich Apodaca
suggested some SWIG-fu instead.
* scripts/ Update accordingly. Includes ruby changes, new README
and examples.
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r1924 | ghutchis | 2007-04-03 22:51:43 -0400 (Tue, 03 Apr 2007) | 2 lines
Updated for 2.1 release of scripting interfaces.
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r1925 | ghutchis | 2007-04-04 00:06:50 -0400 (Wed, 04 Apr 2007) | 2 lines
Moved examples to subdir (for cleaner-looking dist) and MANIFEST
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r1926 | ghutchis | 2007-04-04 20:58:12 -0400 (Wed, 04 Apr 2007) | 2 lines
Updated for new Doxygen update (and new warnings)
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r1927 | timvdm | 2007-04-05 17:41:37 -0400 (Thu, 05 Apr 2007) | 4 lines
- documentation update
- covert to dative bonds (for psa)
- psa.txt: fix smiles for 3-rings
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r1929 | ghutchis | 2007-04-07 14:43:05 -0400 (Sat, 07 Apr 2007) | 3 lines
* NEWS: Minor fixes for 2.1.0 final release.
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r1930 | ghutchis | 2007-04-07 15:07:08 -0400 (Sat, 07 Apr 2007) | 2 lines
Minor fixes. Corresponds to 2.1.0 released source.
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r1933 | ghutchis | 2007-04-13 13:44:01 -0400 (Fri, 13 Apr 2007) | 8 lines
* src/formats/inchi/strutil.c: Bug reported on the InChI mailing
list.
* src/formats/inchiformat.cpp: Bug caught during ChemSpotlight
testing -- some files don't have chirality information (e.g., 3D
files but with 0.0 coordinates throughout). Warn and give up.
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126 lines
3.5 KiB
OpenEdge ABL
126 lines
3.5 KiB
OpenEdge ABL
%module openbabel
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%module OpenBabel
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// These fields are renamed to valid constant names
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%rename(U1MA) OpenBabel::OBResidueIndex::_1MA;
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%rename(U1MG) OpenBabel::OBResidueIndex::_1MG;
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%rename(U2MG) OpenBabel::OBResidueIndex::_2MG;
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%rename(U7MG) OpenBabel::OBResidueIndex::_7MG;
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%rename(U5MU) OpenBabel::OBResidueIndex::_5MU;
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%rename(U5MC) OpenBabel::OBResidueIndex::_5MC;
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%{
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// used to set import/export for Cygwin DLLs
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#ifdef WIN32
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#define USING_OBDLL
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#endif
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#include <math.h>
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#include <openbabel/obutil.h>
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#include <openbabel/rand.h>
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#include <openbabel/math/vector3.h>
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#include <openbabel/math/matrix3x3.h>
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#include <openbabel/generic.h>
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#include <openbabel/base.h>
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#include <openbabel/mol.h>
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#include <openbabel/atom.h>
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#include <openbabel/bond.h>
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#include <openbabel/residue.h>
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#include <openbabel/internalcoord.h>
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#include <openbabel/ring.h>
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#include <openbabel/obconversion.h>
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#include <openbabel/oberror.h>
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#include <openbabel/pluginiter.h>
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#include <openbabel/fingerprint.h>
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#include <openbabel/forcefield.h>
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#include <openbabel/data.h>
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#include <openbabel/parsmart.h>
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%}
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%include "std_map.i"
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%include "std_vector.i"
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%include "std_string.i"
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namespace std {
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%template (vectorInt) vector<int>;
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%template (vectorUnsignedInt) vector<unsigned int>;
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%template (vvInt) vector< vector<int> >;
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%template (vectorDouble) vector<double>;
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%template (vVector3) vector<OpenBabel::vector3>;
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%template (vectorMol) vector<OpenBabel::OBMol>;
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%template (vectorBond) vector<OpenBabel::OBBond>;
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%template (vectorResidue) vector<OpenBabel::OBResidue>;
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%template (vectorRing) vector<OpenBabel::OBRing>;
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%template (vectorData) vector<OpenBabel::OBGenericData*>;
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}
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// These methods are renamed to valid method names
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%rename(inc) *::operator++;
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%rename(good) *::operator bool;
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%rename(deref) *::operator->;
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%import <openbabel/babelconfig.h>
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%include <openbabel/data.h>
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%include <openbabel/rand.h>
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%include <openbabel/obutil.h>
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%include <openbabel/math/vector3.h>
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%import <openbabel/math/matrix3x3.h>
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%include <openbabel/generic.h>
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%include <openbabel/base.h>
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%import <openbabel/chains.h>
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%import <openbabel/bitvec.h>
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%import <openbabel/typer.h>
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%include <openbabel/pluginiter.h>
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%template (pluginiterFingerprint) OpenBabel::PluginIter<OpenBabel::OBFingerprint>;
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%template (pluginiterForceField) OpenBabel::PluginIter<OpenBabel::OBForceField>;
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%include <openbabel/oberror.h>
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%include <openbabel/obconversion.h>
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%include <openbabel/residue.h>
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%include <openbabel/internalcoord.h>
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%include <openbabel/atom.h>
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%include <openbabel/bond.h>
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%include <openbabel/mol.h>
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%include <openbabel/ring.h>
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%include <openbabel/parsmart.h>
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%include <openbabel/fingerprint.h>
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%include <openbabel/forcefield.h>
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# The following %ignores avoid warning messages due to shadowed classes.
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# This does not imply a loss of functionality as (in this case)
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# the shadowed class is identical (from the point of view of SWIG) to
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# the shadowing class.
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# This is because C++ references (&) are transformed by SWIG back into
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# pointers, so that OBAtomIter(OBMol &) would be treated the same as
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# OBAtomIter(OBMol *).
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%ignore OBAtomAtomIter(OBAtom &);
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%ignore OBAtomBondIter(OBAtom &);
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%ignore OBMolAngleIter(OBMol &);
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%ignore OBMolAtomIter(OBMol &);
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%ignore OBMolAtomBFSIter(OBMol &);
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%ignore OBMolAtomDFSIter(OBMol &);
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%ignore OBMolBondIter(OBMol &);
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%ignore OBMolPairIter(OBMol &);
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%ignore OBMolRingIter(OBMol &);
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%ignore OBMolTorsionIter(OBMol &);
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%ignore OBResidueIter(OBMol &);
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%ignore OBResidueAtomIter(OBResidue &);
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%ignore *::operator=;
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%include <openbabel/obiter.h>
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