source: src/Parser/MpqcParser.hpp@ 36166d

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Last change on this file since 36166d was 52baf9, checked in by Frederik Heber <heber@…>, 15 years ago

new class FormatParserStorage takes care of allocation, uniqueness and de-allocation.

This is necessary as otherwise ofstream have to be given to each Parser on instantiation. I.e. files are written over at the start of the program. Critical exits will thus results in empty files.

  • new class FormatParserStorage:
    • singleton
    • contains a vector of all possible parsers
    • allows for a common naming with a prefix
    • SaveAll() can be used at the end of the program
  • TremoloParser::TremoloParser() - default usedFields has all keys from knownKeys.
  • FIX: TremoloParser::parseAtomDataKeysLine() - added clear for usedFields such that the function can be called more than once.
  • Property mode set to 100644
File size: 650 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 "FormatParser.hpp"
12
13#include <iostream>
14
15/**
16 * Loads a MPQC config file into the World and saves the World as a tremolo file.
17 */
18class MpqcParser : public FormatParser
19{
20public:
21 MpqcParser();
22 ~MpqcParser();
23 void load(std::istream* file);
24 void save(std::ostream* file);
25
26 void setHessian(bool hessian);
27
28private:
29 // whether output with computing hessian is desired.
30 bool HessianPresent;
31
32 void saveSimple(std::ostream *file);
33 void saveHessian(std::ostream *file);
34};
35
36#endif /* MPQCPARSER_HPP_ */
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