Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
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Last change
on this file since 4d08b7 was aeb694, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added molecule::getBoundingShape() (renamed old to ...Sphere()).
- renamed molecule::getBoundingShape() to molecule::getBoundingSphere().
- new molecule::getBoundingShape() creates vdW spheres around every atom.
- for this to be any fast we require the Cacheable change for And and OrShapes.
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Property mode
set to
100644
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File size:
980 bytes
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| [c67ff9] | 1 | /*
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| 2 | * MoleculeUnitTest.hpp
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| 3 | *
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| 4 | * Created on: Mar 19, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef MOLECULEUNITTEST_HPP_
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| 9 | #define MOLECULEUNITTEST_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| 17 | #include <cppunit/extensions/HelperMacros.h>
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| 18 |
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| 19 | #include <vector>
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| 20 |
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| 21 | class atom;
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| 22 | class molecule;
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| 23 |
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| 24 | class MoleculeUnittest : public CppUnit::TestFixture
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| 25 | {
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| 26 | CPPUNIT_TEST_SUITE( MoleculeUnittest );
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| [aeb694] | 27 | CPPUNIT_TEST ( getBoundingSphereTest_linearchain );
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| 28 | CPPUNIT_TEST ( getBoundingSphereTest_vshaped );
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| [c67ff9] | 29 | CPPUNIT_TEST ( getBoundingShapeTest_linearchain );
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| 30 | CPPUNIT_TEST ( getBoundingShapeTest_vshaped );
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| 31 | CPPUNIT_TEST_SUITE_END();
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| 32 |
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| 33 | public:
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| 34 | void setUp();
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| 35 | void tearDown();
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| 36 |
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| [aeb694] | 37 | void getBoundingSphereTest_linearchain();
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| 38 | void getBoundingSphereTest_vshaped();
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| [c67ff9] | 39 | void getBoundingShapeTest_linearchain();
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| 40 | void getBoundingShapeTest_vshaped();
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| 41 |
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| 42 | private:
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| 43 | std::vector<atom *> atomVector;
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| 44 | molecule *mol;
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| 45 |
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| 46 | static size_t MaxAtoms;
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| 47 | };
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| 48 |
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| 49 | #endif /* MOLECULEUNITTEST_HPP_ */
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