Candidate_v1.7.0
stable
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Last change
on this file since ae9ad6 was 5a479d, checked in by Frederik Heber <frederik.heber@…>, 22 months ago |
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Added python actions to generate all graph6 strings.
- graph6 strings don't take permutations in the adjacency matrix
into account. Hence, we are going through every permutation of
non-hydrogens and generate the respective graph6 string.
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-
Property mode
set to
100644
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File size:
1.1 KB
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| [cc6e5c] | 1 | /*
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| 2 | * modules.hpp
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| 3 | *
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| 4 | * Created on: Sep 28, 2013
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef MODULES_HPP_
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| 9 | #define MODULES_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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| [5061d9] | 16 | #include <string>
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| [cc6e5c] | 17 | #include <vector>
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| 18 |
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| [ea30e6] | 19 | #include "types.hpp"
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| 20 |
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| [cc6e5c] | 21 | namespace MoleCuilder {
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| 22 |
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| 23 | namespace detail {
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| 24 |
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| 25 | void module_exit();
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| 26 | void module_reinit();
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| [ecc050] | 27 | bool module_wait();
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| [cc6e5c] | 28 |
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| [ea30e6] | 29 | typedef std::vector<atomId_t> atomIdVec;
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| 30 | typedef std::vector<atomicNumber_t> elementVec;
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| [cc6e5c] | 31 | typedef std::vector<double> doubleVec;
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| [e70818] | 32 | typedef std::vector< std::vector<double> > atomPositionsVec;
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| [5a479d] | 33 | typedef std::vector< std::string > stringVec;
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| [cc6e5c] | 34 |
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| 35 | doubleVec module_getBoundingBox();
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| 36 | double module_getDomainVolume();
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| [ea30e6] | 37 | atomIdVec module_getSelectedAtomIds();
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| [e70818] | 38 | atomPositionsVec module_getSelectedAtomPositions();
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| [ea30e6] | 39 | elementVec module_getSelectedAtomElements();
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| [cc6e5c] | 40 | double module_getSelectedMolarMass();
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| 41 |
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| [5061d9] | 42 | std::string module_getGraph6String();
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| 43 | std::string module_getElementListAsString();
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| [5a479d] | 44 | MoleCuilder::detail::stringVec module_getAllGraph6Strings();
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| 45 | MoleCuilder::detail::stringVec module_getAllElementListAsStrings();
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| [5061d9] | 46 |
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| [cc6e5c] | 47 | } /* namespace detail */
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| 48 |
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| 49 | } /* namespace MoleCuilder */
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| 50 |
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| 51 | #endif /* MODULES_HPP_ */
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