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 955b91 was 955b91, checked in by Frederik Heber <heber@…>, 13 years ago |
FIX: Removed using namespace std in Vector.hpp.
- this caused some follow-up problems in other LinearAlgebra modules,
- mostly stuff from iostream not having std
- prefix then.
this also caused more of them in MoleCuilder modules, mostly due to string,
- stringstream, and numeric_limits with std
- prefix.
|
-
Property mode
set to
100644
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File size:
1.9 KB
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1 | /*
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2 | * Project: MoleCuilder
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3 | * Description: creates and alters molecular systems
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4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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6 | */
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7 |
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8 | /*
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9 | * MoleculesTextQuery.cpp
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10 | *
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11 | * Created on: Oct 25, 2010
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12 | * Author: heber
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13 | */
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14 |
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15 | // include config.h
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16 | #ifdef HAVE_CONFIG_H
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17 | #include <config.h>
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18 | #endif
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19 |
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20 | #include "CodePatterns/MemDebug.hpp"
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21 |
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22 | #include <iostream>
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23 |
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24 | #include <Descriptors/MoleculeDescriptor.hpp>
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25 | #include <Descriptors/MoleculeIdDescriptor.hpp>
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26 | #include "TextUI/Query/TextQuery.hpp"
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27 |
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28 | #include "CodePatterns/Log.hpp"
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29 | #include "CodePatterns/Verbose.hpp"
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30 | #include "World.hpp"
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31 |
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32 |
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33 | TextDialog::MoleculesTextQuery::MoleculesTextQuery(std::string title, std::string _description) :
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34 | Dialog::MoleculesQuery(title,_description)
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35 | {}
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36 |
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37 | TextDialog::MoleculesTextQuery::~MoleculesTextQuery() {}
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38 |
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39 | bool TextDialog::MoleculesTextQuery::handle() {
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40 | int idxOfMol=-1;
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41 | std::cout << getDescription() << ": ";
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42 | std::string line;
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43 | getline(std::cin,line);
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44 | // dissect by " "
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45 | std::string::iterator olditer = line.begin();
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46 | for(std::string::iterator iter = line.begin(); iter != line.end(); ++iter) {
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47 | if (*iter == ' ') {
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48 | std::istringstream stream(std::string(iter, olditer));
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49 | stream >> idxOfMol;
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50 | temp = World::getInstance().getMolecule(MoleculeById(idxOfMol));
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51 | if(!temp && idxOfMol!=-1){
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52 | std::cout << "Invalid Molecule Index" << idxOfMol << std::endl;
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53 | break;
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54 | }
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55 | tmp.push_back(temp);
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56 | olditer = iter;
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57 | }
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58 | }
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59 | if (olditer != line.begin()) { // insert last part also
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60 | std::istringstream stream(std::string(olditer, line.end()));
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61 | stream >> idxOfMol;
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62 | temp = World::getInstance().getMolecule(MoleculeById(idxOfMol));
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63 | if(!temp && idxOfMol!=-1){
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64 | std::cout << "Invalid Molecule Index" << idxOfMol << std::endl;
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65 | tmp.push_back(temp);
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66 | }
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67 | }
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68 |
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69 | return (idxOfMol!=-1);
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70 | }
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71 |
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