Candidate_v1.6.1
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Last change
on this file since 43552e was 48d20d, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added new action FitPotentialAction to fit empirical potentials.
- moved functionality from levmartester into new Action.
- removed levmartester.
- needs both enable-levmar and path to libs/include with-levmar. This allows
checking as distinct enable switch.
- added regression test Fragmentation/FitPotential for morse and harmonic_angle
fit to water molecule. Using awk to check on L2 error.
- added take-best-of option such that fits is done as many times and best (in
terms of l2 error) is used. This should make regression test FitPotential
more stable (right now we take best of 5).
- DOCU: extended construct documentation due to new PotentialTypes construct.
- DOCU: made construct lists items appear alphabetically.
- DOCU: extended installation documentation with VTK and levmar.
- DOCU: also URLs for scafacos, VTK, and levmar.
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Property mode
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100644
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File size:
1.2 KB
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| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2011-2012 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /**
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| 9 | * \file constructs.dox
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| 10 | *
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| 11 | * Created on: Oct 11, 2011
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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| 15 |
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| 16 | /**
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| 17 | * \page constructs List of various rigid constructs
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| 18 | *
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| 19 | * The following constructs are present and should be known to you as an alphabetical list:
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| 20 | *
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| 21 | * \li \ref actions
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| 22 | * \li \ref atom
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| 23 | * \li \ref bondgraph
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| 24 | * \li \ref descriptors
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| 25 | * \li \ref filling
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| 26 | * \li \ref fragmentation
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| 27 | * \li \ref linearalgebra
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| 28 | * \li \ref linkedcell
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| 29 | * \li \ref logger
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| 30 | * \li \ref molecules
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| 31 | * \li \ref observers
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| 32 | * \li \ref parameters
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| 33 | * \li \ref parsers "Parsers"
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| 34 | * \li \ref potentials "Potentials"
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| 35 | * \li \ref qt-gui
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| 36 | * \li \ref queries
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| 37 | * \li \ref randomnumbers
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| 38 | * \li \ref serialization
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| 39 | * \li \ref shapes
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| 40 | * \li \ref shaperegistry
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| 41 | * \li \ref tesselation
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| 42 | * \li \ref validators
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| 43 | * \li \ref world
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| 44 | *
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| 45 | * Note that the most important construct is the \subpage world "World" whose functions
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| 46 | * should absolutely be known.
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| 47 | *
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| 48 | *
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| 49 | * \date 2013-04-09
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| 50 | *
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| 51 | */
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