1 | /*
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2 | * Project: MoleCuilder
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3 | * Description: creates and alters molecular systems
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4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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5 | *
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6 | *
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7 | * This file is part of MoleCuilder.
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8 | *
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9 | * MoleCuilder is free software: you can redistribute it and/or modify
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10 | * it under the terms of the GNU General Public License as published by
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11 | * the Free Software Foundation, either version 2 of the License, or
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12 | * (at your option) any later version.
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13 | *
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14 | * MoleCuilder is distributed in the hope that it will be useful,
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15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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17 | * GNU General Public License for more details.
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18 | *
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19 | * You should have received a copy of the GNU General Public License
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20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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21 | */
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22 |
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23 | /*
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24 | * KeySet.cpp
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25 | *
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26 | * Created on: Oct 20, 2011
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27 | * Author: heber
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28 | */
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29 |
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30 | #ifdef HAVE_CONFIG_H
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31 | #include <config.h>
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32 | #endif
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33 |
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34 | #include "CodePatterns/MemDebug.hpp"
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35 |
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36 | #include <sstream>
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37 |
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38 | #include "CodePatterns/Log.hpp"
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39 |
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40 | #include "KeySet.hpp"
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41 |
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42 | /** Constructor of class KeySet.
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43 | *
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44 | * This class contains a set of indices for the atoms contained in a fragment.
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45 | *
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46 | */
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47 | KeySet::KeySet()
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48 | {}
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49 |
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50 | /** Destructor of class KeySet.
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51 | *
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52 | */
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53 | KeySet::~KeySet()
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54 | {}
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55 |
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56 |
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57 | /** Comparator to allow for placing in a map.
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58 | *
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59 | * @param a instance to compare to
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60 | * @return true - this instance has less items or the first different item itself is less,
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61 | * false - else
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62 | */
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63 | bool KeySet::operator<(const KeySet &a) const
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64 | {
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65 | //LOG(0, "my check is used.");
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66 | if (size() < a.size()) {
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67 | return true;
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68 | } else {
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69 | if (size() > a.size()) {
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70 | return false;
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71 | } else {
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72 | KeySet::iterator IteratorA = begin();
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73 | KeySet::iterator IteratorB = a.begin();
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74 | while ((IteratorA != end()) && (IteratorB != a.end())) {
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75 | if ((*IteratorA) < (*IteratorB))
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76 | return true;
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77 | else if ((*IteratorA) > (*IteratorB)) {
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78 | return false;
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79 | } // else, go on to next index
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80 | IteratorA++;
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81 | IteratorB++;
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82 | } // end of while loop
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83 | }// end of check in case of equal sizes
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84 | }
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85 | return false; // if we reach this point, they are equal
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86 | }
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87 |
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88 | /** Scans a single line for number and puts them into \a KeySet.
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89 | * \param *buffer buffer to scan
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90 | * \return true - at least one valid atom id parsed, false - CurrentSet is empty
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91 | */
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92 | bool KeySet::ScanBufferIntoKeySet(char *buffer)
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93 | {
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94 | std::stringstream line;
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95 | int AtomNr;
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96 | int status = 0;
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97 |
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98 | line.str(buffer);
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99 | while (!line.eof()) {
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100 | line >> AtomNr;
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101 | if (AtomNr >= 0) {
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102 | insert(AtomNr); // insert at end, hence in same order as in file!
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103 | status++;
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104 | } // else it's "-1" or else and thus must not be added
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105 | }
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106 | std::stringstream output;
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107 | for(KeySet::iterator runner = begin(); runner != end(); runner++)
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108 | output << (runner == begin() ? "" : " " ) << (*runner);
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109 | LOG(2, "INFO: The scanned KeySet is " << output.str());
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110 | return (status != 0);
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111 | }
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