| 1 | /*
|
|---|
| 2 | * Project: MoleCuilder
|
|---|
| 3 | * Description: creates and alters molecular systems
|
|---|
| 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
|
|---|
| 5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
|
|---|
| 6 | *
|
|---|
| 7 | *
|
|---|
| 8 | * This file is part of MoleCuilder.
|
|---|
| 9 | *
|
|---|
| 10 | * MoleCuilder is free software: you can redistribute it and/or modify
|
|---|
| 11 | * it under the terms of the GNU General Public License as published by
|
|---|
| 12 | * the Free Software Foundation, either version 2 of the License, or
|
|---|
| 13 | * (at your option) any later version.
|
|---|
| 14 | *
|
|---|
| 15 | * MoleCuilder is distributed in the hope that it will be useful,
|
|---|
| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 18 | * GNU General Public License for more details.
|
|---|
| 19 | *
|
|---|
| 20 | * You should have received a copy of the GNU General Public License
|
|---|
| 21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
|
|---|
| 22 | */
|
|---|
| 23 |
|
|---|
| 24 | /*
|
|---|
| 25 | * VMGData.cpp
|
|---|
| 26 | *
|
|---|
| 27 | * Created on: Aug 6, 2012
|
|---|
| 28 | * Author: heber
|
|---|
| 29 | */
|
|---|
| 30 |
|
|---|
| 31 |
|
|---|
| 32 | // include config.h
|
|---|
| 33 | #ifdef HAVE_CONFIG_H
|
|---|
| 34 | #include <config.h>
|
|---|
| 35 | #endif
|
|---|
| 36 |
|
|---|
| 37 | //#include "CodePatterns/MemDebug.hpp"
|
|---|
| 38 |
|
|---|
| 39 | #include "VMGData.hpp"
|
|---|
| 40 |
|
|---|
| 41 | #include <iostream>
|
|---|
| 42 |
|
|---|
| 43 | VMGData::VMGData(const SamplingGridProperties &_props) :
|
|---|
| 44 | sampled_potential(_props),
|
|---|
| 45 | nuclei_long(0.),
|
|---|
| 46 | electron_long(0.),
|
|---|
| 47 | hasForces(false),
|
|---|
| 48 | relative_residual(0.),
|
|---|
| 49 | residual(0.),
|
|---|
| 50 | precision(0.)
|
|---|
| 51 | {}
|
|---|
| 52 |
|
|---|
| 53 | VMGData::VMGData() :
|
|---|
| 54 | nuclei_long(0.),
|
|---|
| 55 | electron_long(0.),
|
|---|
| 56 | hasForces(false),
|
|---|
| 57 | relative_residual(0.),
|
|---|
| 58 | residual(0.),
|
|---|
| 59 | precision(0.)
|
|---|
| 60 | {}
|
|---|
| 61 |
|
|---|
| 62 | std::ostream & operator<<(std::ostream &ost, const VMGData &data)
|
|---|
| 63 | {
|
|---|
| 64 | ost << "Nuclei long-Range energy: " << data.nuclei_long << std::endl;
|
|---|
| 65 | ost << "Electron long-Range energy: " << data.electron_long << std::endl;
|
|---|
| 66 | ost << "Nuclei long-Range forces: " << data.forces << std::endl;
|
|---|
| 67 | ost << "Residual: " << data.residual << std::endl;
|
|---|
| 68 | ost << "Relative residual: " << data.relative_residual << std::endl;
|
|---|
| 69 | ost << "Desired precision: " << data.precision << std::endl;
|
|---|
| 70 | return ost;
|
|---|
| 71 | }
|
|---|
