| [ce133f] | 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) 2010 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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| [19bc74] | 9 | * \file descriptors.dox
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| [ce133f] | 10 | *
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| [19bc74] | 11 | * Created on: Oct 28, 2011
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| [ce133f] | 12 | * Author: heber
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| 13 | */
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| [750cff] | 14 |
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| 15 | /** \page descriptors Descriptors
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| 16 | *
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| 17 | * Descriptors help you to select a specific subset of a given array of
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| 18 | * elements. For the moment these elements are either instances of atom
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| 19 | * or molecule that the \ref world offers.
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| 20 | *
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| 21 | * They mostly work as an argument to either obtain a specific iterator
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| 22 | * over the elements (that silently skips all non-matching ones) or
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| 23 | * a subset.
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| 24 | *
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| 25 | * Note that the following boolean operators on descriptors work:
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| 26 | * - or
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| 27 | * - and
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| 28 | * - not
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| 29 | *
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| 30 | * Hence, these descriptors are very mighty. A typical use would be as follows:
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| 31 | * \code
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| 32 | * World::getInstance().getAllAtoms(AtomByType(1) && AtomByShape(Sphere(Vector(0,0,0), 2.)));
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| 33 | * \endcode
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| 34 | * which would return an AtomComposite of all hydrogen (Z=1) atoms within a
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| 35 | * sphere of radius 2. centered at (0,0,0).
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| 36 | *
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| 37 | * Or you may obtain iterators over a selection and use them in a loop as this:
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| 38 | * \code
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| 39 | * World::MoleculeIterator iter = World::getInstance().getMoleculeIter(MoleculeByFormula(Formula("H2O")));
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| 40 | * World::MoleculeIterator enditer = World::getInstance().moleculeEnd();
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| 41 | * std::cout << "List of all water molecules:" << std::endl;
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| 42 | * for (; iter != enditer; ++iter)
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| 43 | * std:cout << (*iter)->getId() << std::endl;
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| 44 | * \endcode
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| 45 | *
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| 46 | * \note There is difference between Selection and Descriptor. A
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| 47 | * Descriptor is just a predicate() that selects among a given list. The current
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| 48 | * Selection (of atoms/molecules) is a Descriptor \a applied to a the total
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| 49 | * list of all atoms/molecules. Hence, a selection refers to a subset where
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| 50 | * the Descriptor is just the condition that selects such a subset.
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| 51 | *
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| 52 | * \subsection descriptors-atom Atom Descriptors
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| 53 | *
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| 54 | * The following descriptors are present for atoms:
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| 55 | * - by id: AtomById()
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| 56 | * - of currently selected molecule(s): AtomsByMoleculeSelection()
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| 57 | * - currently selected atoms: AtomsBySelection()
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| 58 | * - within a Shape: AtomByShape()
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| 59 | * - of specific element: AtomByType()
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| 60 | *
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| 61 | * \subsection descriptors-molecule Molecule Descriptors
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| 62 | *
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| 63 | * The following descriptors are present for molecules:
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| 64 | * - by formula: MoleculeByFormula()
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| 65 | * - by id: MoleculeById()
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| 66 | * - by name: MoleculeByName()
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| 67 | * - of currently selected atoms: MoleculesByAtomSelection()
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| 68 | * - by order of creation: MoleculeByOrder() (i.e. -1 is the last one, 1 is the
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| 69 | * first ever created, ...)
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| 70 | * - by pointer: MoleculeByPtr MoleculeByPtr()
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| 71 | * - currently selected molecules: MoleculesBySelection()
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| 72 | *
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| 73 | *
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| 74 | * \date 2011-10-31
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| 75 | *
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| 76 | */
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