Fix_FitPartialCharges
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Last change
on this file since eaf08f was 9e1d01, checked in by Frederik Heber <heber@…>, 14 years ago |
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Added CopyAtoms structure.
- this creates a copy of a vector of atoms with as much depth as desired by
the user.
- this is a hierarchy of functors that each add additional functionality such
as also re-creating the bonds, ...
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-
Property mode
set to
100644
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File size:
960 bytes
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| [9e1d01] | 1 | /*
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| 2 | * CopyAtomsInterfaceUnitTest.hpp
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| 3 | *
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| 4 | * Created on: Mar 17, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef COPYATOMSINTERFACEUNITTEST_HPP_
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| 9 | #define COPYATOMSINTERFACEUNITTEST_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 "types.hpp"
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| 20 |
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| 21 | // we prefer enum over define
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| 22 | enum { ATOM_COUNT = 2 };
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| 23 |
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| 24 | class atom;
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| 25 |
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| 26 | class CopyAtomsInterfaceTest : public CppUnit::TestFixture
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| 27 | {
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| 28 | CPPUNIT_TEST_SUITE( CopyAtomsInterfaceTest );
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| 29 | CPPUNIT_TEST ( CopyAtomsInterfaceOperatorTest );
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| 30 | CPPUNIT_TEST ( CopyAtoms_SimpleOperatorTest );
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| 31 | CPPUNIT_TEST ( CopyAtoms_withBondsOperatorTest );
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| 32 | CPPUNIT_TEST_SUITE_END();
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| 33 |
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| 34 | public:
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| 35 | void setUp();
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| 36 | void tearDown();
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| 37 |
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| 38 | void CopyAtomsInterfaceOperatorTest();
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| 39 | void CopyAtoms_SimpleOperatorTest();
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| 40 | void CopyAtoms_withBondsOperatorTest();
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| 41 |
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| 42 | private:
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| 43 | atom *atoms [ATOM_COUNT];
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| 44 | atomId_t atomIds [ATOM_COUNT];
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| 45 | };
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| 46 |
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| 47 | #endif /* COPYATOMSINTERFACEUNITTEST_HPP_ */
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