source: src/Actions/AnalysisAction/CalculateBoundingBoxAction.cpp@ abae35

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Last change on this file since abae35 was f89b45, checked in by Frederik Heber <heber@…>, 13 years ago

Added Reaction CalculateBoundingBoxAction.

exporting std::vector<double> as return value.

  • had to add trick with exporting std::vector<double> to python with help from stackoverflow("does boost python support a function returning a vector, by ref or value?") answer. We construct a vec_item template class which exports getter/setter, append, ... functionality to python.
  • This ends in typedef doubleVec in namespace MoleCuilder::PythonTypes, while within the Reaction its just a typedef defined in the .def file.
  • this type had to be prefix with PythonType_ to make it distinguishable from the functions in dir(mol) for Python/AllActions regression test.
  • TESTFIX: Also we modified Python/AllActions regression test to go in a loop over each command, thus stdout and stderr can be uniquely associated to the very command that caused them. This makes debugging a lot easier ... for this purpose the dir(mol) and filtering was placed into new listcmds.py.
  • Property mode set to 100644
File size: 1.7 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * CalculateBoundingBoxAction.cpp
10 *
11 * Created on: Nov 02, 2011
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "CodePatterns/Log.hpp"
23
24#include "Box.hpp"
25#include "CodePatterns/Assert.hpp"
26#include "LinearAlgebra/Plane.hpp"
27#include <vector>
28#include <utility>
29#include "World.hpp"
30
31#include <iostream>
32#include <string>
33
34#include "CalculateBoundingBoxAction.hpp"
35
36using namespace MoleCuilder;
37
38// and construct the stuff
39#include "CalculateBoundingBoxAction.def"
40#include "Reaction_impl_pre.hpp"
41
42#include "Reaction_impl.hpp"
43
44/** =========== define the function ====================== */
45doubleVec * AnalysisCalculateBoundingBoxAction::doCalc() {
46 typedef std::pair<Plane,Plane> PairOfPlanes;
47 typedef std::vector<PairOfPlanes> PairOfPlanesVector;
48 const PairOfPlanesVector planes = World::getInstance().getDomain().getBoundingPlanes();
49 doubleVec returnvalues;
50 for (PairOfPlanesVector::const_iterator iter = planes.begin();
51 iter != planes.end(); ++iter) {
52 returnvalues.push_back(fabs(iter->first.getOffset()));
53 returnvalues.push_back(fabs(iter->second.getOffset()));
54 }
55 ASSERT( returnvalues.size() == (size_t)6,
56 "AnalysisCalculateBoundingBoxAction::doCalc() - returnvalues should be of length 6 but is "
57 +toString(returnvalues.size())+".");
58
59 LOG(0, "RESULT: The current bounding box is " << returnvalues << ".");
60
61 return (new doubleVec(returnvalues));
62}
63/** =========== end of function ====================== */
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