Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        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
        Candidate_v1.7.0
        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_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
        IndependentFragmentGrids
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        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 d713ce was             94d5ac6, checked in by Frederik Heber <heber@…>, 13 years ago | 
        
          | 
FIX: As we use GSL internally, we are as of now required to use GPL v2 license.
 GNU Scientific Library is used at every place in the code, especially the
sub-package LinearAlgebra is based on it which in turn is used really
everywhere in the remainder of MoleCuilder. Hence, we have to use the
GPL license for the whole of MoleCuilder. In effect, GPL's COPYING was
present all along and stated the terms of the GPL v2 license.
Hence, I added the default GPL v2 disclaimer to every source file and removed
the note about a (actually missing) LICENSE file.
also, I added a help-redistribute action which again gives the disclaimer of
the GPL v2.
also, I changed in the disclaimer that is printed at every program start in
builder_init.cpp.
TEST: Added check on GPL statement present in every module to test CodeChecks
project-disclaimer.
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.9 KB | 
      
      
| Line |  | 
|---|
| 1 | /* | 
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| 2 | * Project: MoleCuilder | 
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| 3 | * Description: creates and alters molecular systems | 
|---|
| 4 | * Copyright (C)  2012 University of Bonn. All rights reserved. | 
|---|
| 5 | * | 
|---|
| 6 | * | 
|---|
| 7 | *   This file is part of MoleCuilder. | 
|---|
| 8 | * | 
|---|
| 9 | *    MoleCuilder is free software: you can redistribute it and/or modify | 
|---|
| 10 | *    it under the terms of the GNU General Public License as published by | 
|---|
| 11 | *    the Free Software Foundation, either version 2 of the License, or | 
|---|
| 12 | *    (at your option) any later version. | 
|---|
| 13 | * | 
|---|
| 14 | *    MoleCuilder is distributed in the hope that it will be useful, | 
|---|
| 15 | *    but WITHOUT ANY WARRANTY; without even the implied warranty of | 
|---|
| 16 | *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the | 
|---|
| 17 | *    GNU General Public License for more details. | 
|---|
| 18 | * | 
|---|
| 19 | *    You should have received a copy of the GNU General Public License | 
|---|
| 20 | *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>. | 
|---|
| 21 | */ | 
|---|
| 22 |  | 
|---|
| 23 | /* | 
|---|
| 24 | * \file mpqc.cpp | 
|---|
| 25 | * | 
|---|
| 26 | * This file is for a stand-in for mpqc that just prints an output file (.out) which | 
|---|
| 27 | * is assumed to be present under the same path as the given input file (.in). | 
|---|
| 28 | * | 
|---|
| 29 | *  Created on: Apr 19, 2012 | 
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| 30 | *      Author: heber | 
|---|
| 31 | */ | 
|---|
| 32 |  | 
|---|
| 33 | // include config.h | 
|---|
| 34 | #ifdef HAVE_CONFIG_H | 
|---|
| 35 | #include <config.h> | 
|---|
| 36 | #endif | 
|---|
| 37 |  | 
|---|
| 38 | #include "CodePatterns/MemDebug.hpp" | 
|---|
| 39 |  | 
|---|
| 40 | #include <fstream> | 
|---|
| 41 | #include <iostream> | 
|---|
| 42 | #include <string> | 
|---|
| 43 |  | 
|---|
| 44 | int main(int argc, char **argv) | 
|---|
| 45 | { | 
|---|
| 46 | // check arguments | 
|---|
| 47 | if (argc < 2) { | 
|---|
| 48 | std::cout << argv[0] << ": error: no molecule given" << std::endl; | 
|---|
| 49 | return 134; | 
|---|
| 50 | } | 
|---|
| 51 | // read given file, first line contains output file | 
|---|
| 52 | std::ifstream infile(argv[1]); | 
|---|
| 53 | std::string outfilename; | 
|---|
| 54 | getline(infile, outfilename); | 
|---|
| 55 |  | 
|---|
| 56 | // try to open file | 
|---|
| 57 | std::ifstream file(outfilename.c_str()); | 
|---|
| 58 | if (file.good()) { | 
|---|
| 59 | // print file's contents | 
|---|
| 60 | std::string line; | 
|---|
| 61 | while (getline(file,line)) | 
|---|
| 62 | std::cout << line << std::endl; | 
|---|
| 63 |  | 
|---|
| 64 | return 0; | 
|---|
| 65 | } else { | 
|---|
| 66 | std::cout << argv[0] << ": error: no output file found" << std::endl; | 
|---|
| 67 | return 134; | 
|---|
| 68 | } | 
|---|
| 69 | } | 
|---|
| 70 |  | 
|---|
       
      
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