| 1 | /*
|
|---|
| 2 | * Project: MoleCuilder
|
|---|
| 3 | * Description: creates and alters molecular systems
|
|---|
| 4 | * Copyright (C) 2013 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 | * Eigenvalues.cpp
|
|---|
| 25 | *
|
|---|
| 26 | * Created on: Mar 8, 2013
|
|---|
| 27 | * Author: heber
|
|---|
| 28 | */
|
|---|
| 29 |
|
|---|
| 30 | // include config.h
|
|---|
| 31 | #ifdef HAVE_CONFIG_H
|
|---|
| 32 | #include <config.h>
|
|---|
| 33 | #endif
|
|---|
| 34 |
|
|---|
| 35 | #include "CodePatterns/MemDebug.hpp"
|
|---|
| 36 |
|
|---|
| 37 | #include "Eigenvalues.hpp"
|
|---|
| 38 |
|
|---|
| 39 | #include <iostream>
|
|---|
| 40 |
|
|---|
| 41 | void Eigenvalues::superposeOtherEigenvalues(const Eigenvalues &other, const double prefactor)
|
|---|
| 42 | {
|
|---|
| 43 | for (sorted_samples_t::const_iterator otheriter = other.samples.begin();
|
|---|
| 44 | otheriter != other.samples.end();
|
|---|
| 45 | ++otheriter) {
|
|---|
| 46 | sorted_samples_t::iterator iter = samples.find(*otheriter);
|
|---|
| 47 | if (iter == samples.end())
|
|---|
| 48 | samples.insert((*otheriter));
|
|---|
| 49 | else
|
|---|
| 50 | samples.erase(iter);
|
|---|
| 51 | }
|
|---|
| 52 | }
|
|---|
| 53 |
|
|---|
| 54 | std::ostream & operator<<(std::ostream &ost, const Eigenvalues &eigenvalues)
|
|---|
| 55 | {
|
|---|
| 56 | for (Eigenvalues::sorted_samples_t::const_iterator iter = eigenvalues.samples.begin();
|
|---|
| 57 | iter != eigenvalues.samples.end(); ++iter)
|
|---|
| 58 | ost << "(" << *iter << ",1.) ";
|
|---|
| 59 | return ost;
|
|---|
| 60 | }
|
|---|
| 61 |
|
|---|
| 62 | template<> Eigenvalues ZeroInstance<Eigenvalues>()
|
|---|
| 63 | {
|
|---|
| 64 | Eigenvalues returnvalue;
|
|---|
| 65 | return returnvalue;
|
|---|
| 66 | }
|
|---|