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Last change
on this file since 97dff0 was cc6e5c, checked in by Frederik Heber <heber@…>, 11 years ago |
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Replaced Reactions by simple function exported to pyMoleCuilder.
- Reactions are a bad idea from the start, calculations do not need to be
undone. Hence, why make them into an Action that is specifically undoable?
- removed all Reaction..-related files.
- removed ActinQueue::getLastAction().
- removed CalculateBoundingBoxAction, CalculateCellVolumeAction, and
CalculateMolarMassAction, replaced by small function in Python folder.
- TESTFIX: removed associated regression tests in Analysis.
- modified boxmaker.py.in as names of functions changed.
- removed Actions/pyMoleCuilder.cpp, is redunant with PythonScripting_impl.hpp.
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Property mode
set to
100644
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File size:
1.5 KB
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| [1540859] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| [cc6e5c] | 4 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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| [94d5ac6] | 5 | *
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| 6 | *
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| 7 | * This file is part of MoleCuilder.
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| 8 | *
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| 9 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 10 | * it under the terms of the GNU General Public License as published by
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| 11 | * the Free Software Foundation, either version 2 of the License, or
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| 12 | * (at your option) any later version.
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| 13 | *
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| 14 | * MoleCuilder is distributed in the hope that it will be useful,
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| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 17 | * GNU General Public License for more details.
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| 18 | *
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| 19 | * You should have received a copy of the GNU General Public License
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| 20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| [1540859] | 21 | */
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| 22 |
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| 23 | /*
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| [cc6e5c] | 24 | * getDomainVolume.cpp
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| [1540859] | 25 | *
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| [cc6e5c] | 26 | * Created on: Sep 28, 2013
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| [1540859] | 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 | // include config.h
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| 31 | #ifdef HAVE_CONFIG_H
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| 32 | #include <config.h>
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| 33 | #endif
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| 34 |
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| 35 | #include "CodePatterns/MemDebug.hpp"
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| 36 |
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| [cc6e5c] | 37 | #include "modules.hpp"
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| 38 |
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| [54088a] | 39 | #include "CodePatterns/Log.hpp"
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| 40 |
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| 41 | #include "Box.hpp"
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| 42 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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| 43 | #include "World.hpp"
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| 44 |
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| 45 | #include <string>
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| 46 |
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| [cc6e5c] | 47 | double MoleCuilder::detail::module_getDomainVolume() {
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| [54088a] | 48 | // calculate volume from Box
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| 49 | Box &B = World::getInstance().getDomain();
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| 50 | const RealSpaceMatrix &M = B.getM();
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| 51 | const double volume = M.determinant();
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| 52 |
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| 53 | LOG(0, "RESULT: The current box volume is " << volume << ".");
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| [1540859] | 54 |
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| [cc6e5c] | 55 | return volume;
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| [54088a] | 56 | }
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