source: src/Parser/FormatParserStorage.cpp@ b80021

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since b80021 was dc0d21, checked in by Frederik Heber <heber@…>, 15 years ago

FIXes to FormatParserStorage.

  • renamed Add..() to add..()
  • new functions get which return a reference to the (in absence instantiated) parser.
  • FIX: add..() did not set ParserPresent.
  • increment operator for enum ParserTypes was implemented in .hpp not .cpp and hence occured multiple times.
  • Property mode set to 100644
File size: 4.1 KB
Line 
1/** \file FormatParserStorage.cpp
2 *
3 * date: Jun, 22 2010
4 * author: heber
5 *
6 */
7
8#include <iostream>
9#include <fstream>
10
11#include "Parser/FormatParserStorage.hpp"
12
13#include "Parser/FormatParser.hpp"
14#include "Parser/MpqcParser.hpp"
15#include "Parser/PcpParser.hpp"
16#include "Parser/TremoloParser.hpp"
17#include "Parser/XyzParser.hpp"
18
19#include "log.hpp"
20#include "verbose.hpp"
21
22#include "Helpers/Assert.hpp"
23
24#include "Patterns/Singleton_impl.hpp"
25
26/** Increment operator for the enumeration ParserTypes to allow loops.
27 * \param &type value
28 * \return value incremented by one
29 */
30ParserTypes &operator++(ParserTypes &type)
31{
32 return type = ParserTypes(type+1);
33}
34
35/** Constructor of class FormatParserStorage.
36 */
37FormatParserStorage::FormatParserStorage()
38{
39 ParserList.resize(ParserTypes_end, NULL);
40 ParserPresent.resize(ParserTypes_end, false);
41 ParserSuffix.resize(ParserTypes_end, "");
42
43 ParserSuffix[mpqc] = "conf.in";
44 ParserSuffix[pcp] = "conf";
45 ParserSuffix[tremolo] = "conf.data";
46 ParserSuffix[xyz] = "conf.xyz";
47}
48
49/** Destructor of class FormatParserStorage.
50 * Free all stored FormatParsers.
51 * Save on Exit.
52 */
53FormatParserStorage::~FormatParserStorage()
54{
55 for (ParserTypes iter = ParserTypes_begin; iter < ParserTypes_end; ++iter)
56 if (ParserPresent[iter])
57 delete ParserList[iter];
58}
59
60/** Sets the filename of all current parsers in storage to prefix.suffix.
61 * \param &prefix prefix to use.
62 */
63void FormatParserStorage::SetOutputPrefixForAll(std::string &_prefix)
64{
65 prefix=_prefix;
66};
67
68
69void FormatParserStorage::SaveAll()
70{
71 std::string filename;
72 for (ParserTypes iter = ParserTypes_begin; iter < ParserTypes_end; ++iter)
73 if (ParserPresent[iter]) {
74 filename = prefix;
75 filename += ".";
76 filename += ParserSuffix[iter];
77 std::ofstream *file = new std::ofstream(filename.c_str());
78 ParserList[iter]->setOstream((std::ostream *)file);
79 }
80}
81
82
83/** Adds an MpqcParser to the storage.
84 */
85void FormatParserStorage::addMpqc()
86{
87 if (!ParserPresent[mpqc]) {
88 ParserList[mpqc] = dynamic_cast<FormatParser *>(new MpqcParser);
89 ParserPresent[mpqc] = true;
90 }
91 else
92 DoeLog(1) && (eLog() << Verbose(1) << "Parser mpqc is already present." << endl);
93}
94
95/** Adds an PcpParser to the storage.
96 */
97void FormatParserStorage::addPcp()
98{
99 if (!ParserPresent[pcp]) {
100 ParserList[pcp] = new PcpParser();
101 ParserPresent[pcp] = true;
102 } else
103 DoeLog(1) && (eLog() << Verbose(1) << "Parser pcp is already present." << endl);
104}
105
106
107/** Adds an TremoloParser to the storage.
108 */
109void FormatParserStorage::addTremolo()
110{
111 if (!ParserPresent[tremolo]) {
112 ParserList[tremolo] = new TremoloParser();
113 ParserPresent[tremolo] = true;
114 } else
115 DoeLog(1) && (eLog() << Verbose(1) << "Parser tremolo is already present." << endl);
116}
117
118
119/** Adds an XyzParser to the storage.
120 */
121void FormatParserStorage::addXyz()
122{
123 if (!ParserPresent[xyz]) {
124 ParserList[xyz] = new XyzParser();
125 ParserPresent[xyz] = true;
126 } else
127 DoeLog(1) && (eLog() << Verbose(1) << "Parser xyz is already present." << endl);
128}
129
130/** Returns reference to the output MpqcParser, adds if not present.
131 * \return reference to the output MpqcParser
132 */
133MpqcParser &FormatParserStorage::getMpqc()
134{
135 if (!ParserPresent[mpqc])
136 addMpqc();
137 return dynamic_cast<MpqcParser &>(*ParserList[mpqc]);
138}
139
140/** Returns reference to the output PcpParser, adds if not present.
141 * \return reference to the output PcpParser
142 */
143PcpParser &FormatParserStorage::getPcp()
144{
145 if (!ParserPresent[pcp])
146 addPcp();
147 return dynamic_cast<PcpParser &>(*ParserList[pcp]);
148}
149
150/** Returns reference to the output TremoloParser, adds if not present.
151 * \return reference to the output TremoloParser
152 */
153TremoloParser &FormatParserStorage::getTremolo()
154{
155 if (!ParserPresent[tremolo])
156 addTremolo();
157 return dynamic_cast<TremoloParser &>(*ParserList[tremolo]);
158}
159
160/** Returns reference to the output XyzParser, adds if not present.
161 * \return reference to the output XyzParser
162 */
163XyzParser &FormatParserStorage::getXyz()
164{
165 if (!ParserPresent[xyz])
166 addXyz();
167 return dynamic_cast<XyzParser &>(*ParserList[xyz]);
168}
169
170
171
172CONSTRUCT_SINGLETON(FormatParserStorage)
Note: See TracBrowser for help on using the repository browser.