source: src/Parser/MpqcParser.hpp@ 1b2d30

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Last change on this file since 1b2d30 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: 649 bytes
Line 
1/*
2 * MpqcParser.hpp
3 *
4 * Created on: 12.06.2010
5 * Author: heber
6 */
7
8#ifndef MPQCPARSER_HPP_
9#define MPQCPARSER_HPP_
10
11#include <iostream>
12#include "FormatParser.hpp"
13
14/**
15 * Loads a MPQC config file into the World and saves the World as a tremolo file.
16 */
17class MpqcParser : public FormatParser
18{
19public:
20 MpqcParser();
21 ~MpqcParser();
22 void load(std::istream* file);
23 void save(std::ostream* file);
24
25 void setHessian(bool hessian);
26
27private:
28 // whether output with computing hessian is desired.
29 bool HessianPresent;
30
31 void saveSimple(std::ostream *file);
32 void saveHessian(std::ostream *file);
33};
34
35#endif /* MPQCPARSER_HPP_ */
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