source: src/Actions/MoleculeAction/FillWithMoleculeAction.cpp@ b25fa3

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Last change on this file since b25fa3 was d6f886, checked in by Frederik Heber <heber@…>, 14 years ago

changed stupid --lengths parameter of fill...-with-molecule into three distinct ones.

  • in this Vector length three distinct things had been mixed, with --distance it made sense, with lengths this's been just nonsense.
  • new parameters are --distance-to-molecule --random-atom-displacement and --random-molecule-displacement and all default to zero.
  • moved files into regression/Filling and three files, one for each test case according to new scheme.

TESTFIXES:

  • Filling/1-3: lengths mostly replaced by --distance-to-molecule
  • Property mode set to 100644
File size: 4.1 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 * FillWithMoleculeAction.cpp
10 *
11 * Created on: May 10, 2010
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 "atom.hpp"
23#include "bondgraph.hpp"
24#include "boundary.hpp"
25#include "config.hpp"
26#include "molecule.hpp"
27#include "CodePatterns/Verbose.hpp"
28#include "World.hpp"
29
30
31#include <iostream>
32#include <string>
33
34using namespace std;
35
36#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
37
38// and construct the stuff
39#include "FillWithMoleculeAction.def"
40#include "Action_impl_pre.hpp"
41/** =========== define the function ====================== */
42Action::state_ptr MoleculeFillWithMoleculeAction::performCall() {
43
44 // obtain information
45 getParametersfromValueStorage();
46
47 DoLog(1) && (Log() << Verbose(1) << "Filling Box with water molecules, "
48 << " minimum distance to molecules" << params.boundary
49 << ", random atom displacement " << params.RandAtomDisplacement
50 << ", random molecule displacement " << params.RandMoleculeDisplacement
51 << ", distances between fillers (" << params.distances[0] << "," << params.distances[1] << "," << params.distances[2]
52 << "), MinDistance " << params.MaxDistance
53 << ", DoRotate " << params.DoRotate << "." << endl);
54 // construct water molecule
55 molecule *filler = World::getInstance().createMolecule();
56 if (!filler->AddXYZFile(params.fillername.string())) {
57 DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse filler molecule from " << params.fillername << "." << endl);
58 }
59 filler->SetNameFromFilename(params.fillername.string().c_str());
60 molecule *Filling = NULL;
61// atom *first = NULL, *second = NULL, *third = NULL;
62// first = World::getInstance().createAtom();
63// first->type = World::getInstance().getPeriode()->FindElement(1);
64// first->x = Vector(0.441, -0.143, 0.);
65// filler->AddAtom(first);
66// second = World::getInstance().createAtom();
67// second->type = World::getInstance().getPeriode()->FindElement(1);
68// second->x = Vector(-0.464, 1.137, 0.0);
69// filler->AddAtom(second);
70// third = World::getInstance().createAtom();
71// third->type = World::getInstance().getPeriode()->FindElement(8);
72// third->x = Vector(-0.464, 0.177, 0.);
73// filler->AddAtom(third);
74// filler->AddBond(first, third, 1);
75// filler->AddBond(second, third, 1);
76 World::getInstance().getConfig()->BG->ConstructBondGraph(filler);
77// filler->SetNameFromFilename("water");
78 // call routine
79 double distance[NDIM];
80 for (int i=0;i<NDIM;i++)
81 distance[i] = params.distances[i];
82 Filling = FillBoxWithMolecule(
83 World::getInstance().getMolecules(),
84 filler, *(World::getInstance().getConfig()),
85 params.MaxDistance,
86 distance,
87 params.boundary,
88 params.RandAtomDisplacement,
89 params.RandMoleculeDisplacement,
90 params.DoRotate);
91 if (Filling != NULL) {
92 Filling->ActiveFlag = false;
93 World::getInstance().getMolecules()->insert(Filling);
94 }
95 for (molecule::iterator iter = filler->begin(); !filler->empty(); iter = filler->begin()) {
96 atom *Walker = *iter;
97 filler->erase(iter);
98 World::getInstance().destroyAtom(Walker);
99 }
100 World::getInstance().destroyMolecule(filler);
101
102 return Action::success;
103}
104
105Action::state_ptr MoleculeFillWithMoleculeAction::performUndo(Action::state_ptr _state) {
106// MoleculeFillWithMoleculeState *state = assert_cast<MoleculeFillWithMoleculeState*>(_state.get());
107
108// string newName = state->mol->getName();
109// state->mol->setName(state->lastName);
110
111 return Action::failure;
112}
113
114Action::state_ptr MoleculeFillWithMoleculeAction::performRedo(Action::state_ptr _state){
115 // Undo and redo have to do the same for this action
116 return performUndo(_state);
117}
118
119bool MoleculeFillWithMoleculeAction::canUndo() {
120 return false;
121}
122
123bool MoleculeFillWithMoleculeAction::shouldUndo() {
124 return false;
125}
126/** =========== end of function ====================== */
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