source: tests/JobMarket/mpqc.cpp@ 92d0e6

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 92d0e6 was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • Property mode set to 100644
File size: 1.9 KB
Line 
1/*
2 * Project: MoleCuilder
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
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
44int 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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