source: src/Python/modules.hpp@ e4b9d5

Candidate_v1.7.1 stable
Last change on this file since e4b9d5 was e4b9d5, checked in by Frederik Heber <frederik.heber@…>, 9 days ago

Adds python command getSelectedAtomCount().

  • this avoids needing to copy all ids first to python and counting them in python instead.
  • Property mode set to 100644
File size: 1.1 KB
Line 
1/*
2 * modules.hpp
3 *
4 * Created on: Sep 28, 2013
5 * Author: heber
6 */
7
8#ifndef MODULES_HPP_
9#define MODULES_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <string>
17#include <vector>
18
19#include "types.hpp"
20
21namespace MoleCuilder {
22
23namespace detail {
24
25void module_exit();
26void module_reinit();
27bool module_wait();
28
29typedef std::vector<atomId_t> atomIdVec;
30typedef std::vector<atomicNumber_t> elementVec;
31typedef std::vector<double> doubleVec;
32typedef std::vector< std::vector<double> > atomPositionsVec;
33typedef std::vector< std::string > stringVec;
34
35doubleVec module_getBoundingBox();
36double module_getDomainVolume();
37int module_getSelectedAtomCount();
38atomIdVec module_getSelectedAtomIds();
39atomPositionsVec module_getSelectedAtomPositions();
40elementVec module_getSelectedAtomElements();
41double module_getSelectedMolarMass();
42
43std::string module_getGraph6String();
44std::string module_getElementListAsString();
45MoleCuilder::detail::stringVec module_getAllGraph6Strings();
46MoleCuilder::detail::stringVec module_getAllElementListAsStrings();
47
48} /* namespace detail */
49
50} /* namespace MoleCuilder */
51
52#endif /* MODULES_HPP_ */
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