Candidate_v1.7.0
stable
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Last change
on this file since e70818 was e70818, checked in by Frederik Heber <frederik.heber@…>, 5 years ago |
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Added getSelectedAtomPositions() python function.
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Property mode
set to
100644
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File size:
854 bytes
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| 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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| 16 | #include <vector>
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| 17 |
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| 18 | #include "types.hpp"
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| 19 |
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| 20 | namespace MoleCuilder {
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| 21 |
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| 22 | namespace detail {
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| 23 |
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| 24 | void module_exit();
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| 25 | void module_reinit();
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| 26 | void module_wait();
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| 27 |
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| 28 | typedef std::vector<atomId_t> atomIdVec;
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| 29 | typedef std::vector<atomicNumber_t> elementVec;
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| 30 | typedef std::vector<double> doubleVec;
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| 31 | typedef std::vector< std::vector<double> > atomPositionsVec;
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| 32 |
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| 33 | doubleVec module_getBoundingBox();
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| 34 | double module_getDomainVolume();
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| 35 | atomIdVec module_getSelectedAtomIds();
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| 36 | atomPositionsVec module_getSelectedAtomPositions();
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| 37 | elementVec module_getSelectedAtomElements();
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| 38 | double module_getSelectedMolarMass();
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| 39 |
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| 40 | } /* namespace detail */
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| 41 |
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| 42 | } /* namespace MoleCuilder */
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| 43 |
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| 44 | #endif /* MODULES_HPP_ */
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