source: src/Parser/MpqcParser.cpp@ 2f40c0e

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Last change on this file since 2f40c0e was 1b2d30, checked in by Frederik Heber <heber@…>, 15 years ago

Extended PcpParser, completed MpqcParser.

  • BUGFIX: ConfigFileBuffer::InitFileBuffer() did not clear istream before re-use.
  • class PcpParser
    • operator== - compares every variable by ASSERTs.
    • constructor initializes variables all to sensible values.
  • class MpqcParser
    • new function save() - calls either SaveHessian() or Save() according to flag HessianPresent.
    • new functions SaveHessian() and Save() which contain both parts of config::SaveMPQC().
    • no function load() - this functionality has not been present and is not needed right away.
  • Extended ParserUnitTest
    • new test case readwritePcpTest() - load from static string, store, load again and compare both.
    • new test case writeMpqcTest() - write a state of the world and compare to one from static string.
    • all static strings have been made static and set before all functions.
    • new string containing an example pcp config file.
    • we check whether hydrogen and oxygen are known to the world as we test with these two elements.
  • atom::OutputMPQCLine() - now takes ostream instead of ofstream.
  • config::SaveMPQC() - adapted accordingly (cast is necessary)
  • Property mode set to 100644
File size: 4.0 KB
Line 
1/*
2 * MpqcParser.cpp
3 *
4 * Created on: 12.06.2010
5 * Author: heber
6 */
7
8#include <iostream>
9
10#include "MpqcParser.hpp"
11
12#include "atom.hpp"
13#include "config.hpp"
14#include "element.hpp"
15#include "log.hpp"
16#include "periodentafel.hpp"
17#include "vector.hpp"
18#include "verbose.hpp"
19#include "World.hpp"
20
21
22/** Constructor of MpqcParser.
23 *
24 */
25MpqcParser::MpqcParser()
26{
27
28}
29
30/** Destructor of MpqcParser.
31 *
32 */
33MpqcParser::~MpqcParser() {
34
35}
36
37/** Load an MPQC config file into the World.
38 * \param *file input stream
39 */
40void MpqcParser::load(istream *file)
41{
42 DoeLog(0) && (Log() << Verbose(0) << "Not yet implemented" << endl) ;
43}
44
45void MpqcParser::save(ostream *file)
46{
47 if (HessianPresent)
48 saveHessian(file);
49 else
50 saveSimple(file);
51}
52
53/** Saves all atoms and data into a MPQC config file without hessian.
54 * \param *file output stream
55 */
56void MpqcParser::saveSimple(ostream *file)
57{
58 int AtomNo = 0;
59 Vector center;
60 vector<atom *> allatoms = World::getInstance().getAllAtoms();
61
62 // first without hessian
63 if (file->fail()) {
64 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open mpqc output file." << endl);
65 } else {
66 *file << "% Created by MoleCuilder" << endl;
67 *file << "mpqc: (" << endl;
68 *file << "\tsavestate = no" << endl;
69 *file << "\tdo_gradient = yes" << endl;
70 *file << "\tmole<MBPT2>: (" << endl;
71 *file << "\t\tmaxiter = 200" << endl;
72 *file << "\t\tbasis = $:basis" << endl;
73 *file << "\t\tmolecule = $:molecule" << endl;
74 *file << "\t\treference<CLHF>: (" << endl;
75 *file << "\t\t\tbasis = $:basis" << endl;
76 *file << "\t\t\tmolecule = $:molecule" << endl;
77 *file << "\t\t)" << endl;
78 *file << "\t)" << endl;
79 *file << ")" << endl;
80 *file << "molecule<Molecule>: (" << endl;
81 *file << "\tunit = " << (World::getInstance().getConfig()->GetIsAngstroem() ? "angstrom" : "bohr" ) << endl;
82 *file << "\t{ atoms geometry } = {" << endl;
83 // output of atoms
84 for (vector<atom *>::iterator AtomRunner = allatoms.begin(); AtomRunner != allatoms.end(); ++AtomRunner) {
85 (*AtomRunner)->OutputMPQCLine(file, &center, &AtomNo);
86 }
87 *file << "\t}" << endl;
88 *file << ")" << endl;
89 *file << "basis<GaussianBasisSet>: (" << endl;
90 *file << "\tname = \"" << World::getInstance().getConfig()->basis << "\"" << endl;
91 *file << "\tmolecule = $:molecule" << endl;
92 *file << ")" << endl;
93 }
94}
95
96/** Saves all atoms and data into a MPQC config file with hessian.
97 * \param *file output stream
98 */
99void MpqcParser::saveHessian(ostream *file)
100{
101 int AtomNo = 0;
102 Vector center;
103 vector<atom *> allatoms = World::getInstance().getAllAtoms();
104
105 // with hessian
106 if (file->fail()) {
107 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open mpqc output file." << endl);
108 } else {
109 *file << "% Created by MoleCuilder" << endl;
110 *file << "mpqc: (" << endl;
111 *file << "\tsavestate = no" << endl;
112 *file << "\tdo_gradient = yes" << endl;
113 *file << "\tmole<CLHF>: (" << endl;
114 *file << "\t\tmaxiter = 200" << endl;
115 *file << "\t\tbasis = $:basis" << endl;
116 *file << "\t\tmolecule = $:molecule" << endl;
117 *file << "\t)" << endl;
118 *file << "\tfreq<MolecularFrequencies>: (" << endl;
119 *file << "\t\tmolecule=$:molecule" << endl;
120 *file << "\t)" << endl;
121 *file << ")" << endl;
122 *file << "molecule<Molecule>: (" << endl;
123 *file << "\tunit = " << (World::getInstance().getConfig()->GetIsAngstroem() ? "angstrom" : "bohr" ) << endl;
124 *file << "\t{ atoms geometry } = {" << endl;
125 // output of atoms
126 for (vector<atom *>::iterator AtomRunner = allatoms.begin(); AtomRunner != allatoms.end(); ++AtomRunner) {
127 (*AtomRunner)->OutputMPQCLine(file, &center, &AtomNo);
128 }
129 *file << "\t}" << endl;
130 *file << ")" << endl;
131 *file << "basis<GaussianBasisSet>: (" << endl;
132 *file << "\tname = \"" << World::getInstance().getConfig()->basis << "\"" << endl;
133 *file << "\tmolecule = $:molecule" << endl;
134 *file << ")" << endl;
135 }
136}
137
138/** Sets whether hessian is desired or not
139 * \param hessian statement
140 */
141void MpqcParser::setHessian(bool hessian)
142{
143 HessianPresent = hessian;
144}
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