| 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 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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| 6 | *
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| 7 | *
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| 8 | * This file is part of MoleCuilder.
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| 9 | *
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| 10 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 11 | * it under the terms of the GNU General Public License as published by
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| 12 | * the Free Software Foundation, either version 2 of the License, or
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| 13 | * (at your option) any later version.
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| 14 | *
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| 15 | * MoleCuilder is distributed in the hope that it will be useful,
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| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 18 | * GNU General Public License for more details.
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| 19 | *
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| 20 | * You should have received a copy of the GNU General Public License
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| 21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 22 | */
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| 23 |
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| 24 | /*
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| 25 | * ParserPcpUnitTest.cpp
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| 26 | *
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| 27 | * Created on: Mar 3, 2010
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| 28 | * Author: metzler
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| 29 | */
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| 30 |
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| 31 | // include config.h
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| 32 | #ifdef HAVE_CONFIG_H
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| 33 | #include <config.h>
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| 34 | #endif
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| 35 |
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| 36 | #include "ParserPcpUnitTest.hpp"
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| 37 |
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| 38 | #include <cppunit/CompilerOutputter.h>
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| 39 | #include <cppunit/extensions/TestFactoryRegistry.h>
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| 40 | #include <cppunit/ui/text/TestRunner.h>
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| 41 |
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| 42 | #include "Atom/atom.hpp"
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| 43 | #include "Atom/AtomObserver.hpp"
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| 44 | #include "CodePatterns/Log.hpp"
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| 45 | #include "Descriptors/AtomTypeDescriptor.hpp"
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| 46 | #include "Element/element.hpp"
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| 47 | #include "Element/periodentafel.hpp"
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| 48 | #include "Parser/ChangeTracker.hpp"
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| 49 | #include "Parser/PcpParser.hpp"
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| 50 | #include "World.hpp"
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| 51 |
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| 52 | #ifdef HAVE_TESTRUNNER
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| 53 | #include "UnitTestMain.hpp"
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| 54 | #endif /*HAVE_TESTRUNNER*/
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| 55 |
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| 56 | using namespace std;
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| 57 |
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| 58 | // Registers the fixture into the 'registry'
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| 59 | CPPUNIT_TEST_SUITE_REGISTRATION( ParserPcpUnitTest );
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| 60 |
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| 61 | static string waterPcp = "# ParallelCarParinello - main configuration file - created with molecuilder\n\
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| 62 | \n\
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| 63 | mainname\tpcp\t# programm name (for runtime files)\n\
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| 64 | defaultpath\not specified\t# where to put files during runtime\n\
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| 65 | pseudopotpath\not specified\t# where to find pseudopotentials\n\
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| 66 | \n\
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| 67 | ProcPEGamma\t8\t# for parallel computing: share constants\n\
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| 68 | ProcPEPsi\t1\t# for parallel computing: share wave functions\n\
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| 69 | DoOutVis\t0\t# Output data for OpenDX\n\
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| 70 | DoOutMes\t1\t# Output data for measurements\n\
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| 71 | DoOutOrbitals\t0\t# Output all Orbitals\n\
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| 72 | DoOutCurr\t0\t# Ouput current density for OpenDx\n\
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| 73 | DoOutNICS\t0\t# Output Nucleus independent current shieldings\n\
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| 74 | DoPerturbation\t0\t# Do perturbation calculate and determine susceptibility and shielding\n\
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| 75 | DoFullCurrent\t0\t# Do full perturbation\n\
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| 76 | DoConstrainedMD\t0\t# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD\n\
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| 77 | Thermostat\tBerendsen\t2.5\t# Which Thermostat and its parameters to use in MD case.\n\
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| 78 | PcpWannier\t0\t# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center\n\
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| 79 | SawtoothStart\t0.01\t# Absolute value for smooth transition at cell border \n\
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| 80 | VectorPlane\t0\t# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot\n\
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| 81 | VectorCut\t0\t# Cut plane axis value\n\
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| 82 | AddGramSch\t1\t# Additional GramSchmidtOrtogonalization to be safe\n\
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| 83 | Seed\t1\t# initial value for random seed for Psi coefficients\n\
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| 84 | \n\
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| 85 | MaxOuterStep\t0\t# number of MolecularDynamics/Structure optimization steps\n\
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| 86 | Deltat\t0.01\t# time per MD step\n\
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| 87 | OutVisStep\t10\t# Output visual data every ...th step\n\
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| 88 | OutSrcStep\t5\t# Output \"restart\" data every ..th step\n\
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| 89 | TargetTemp\t0.000950045\t# Target temperature\n\
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| 90 | MaxPsiStep\t3\t# number of Minimisation steps per state (0 - default)\n\
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| 91 | EpsWannier\t1e-07\t# tolerance value for spread minimisation of orbitals\n\
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| 92 | # Values specifying when to stop\n\
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| 93 | MaxMinStep\t100\t# Maximum number of steps\n\
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| 94 | RelEpsTotalE\t1e-07\t# relative change in total energy\n\
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| 95 | RelEpsKineticE\t1e-05\t# relative change in kinetic energy\n\
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| 96 | MaxMinStopStep\t2\t# check every ..th steps\n\
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| 97 | MaxMinGapStopStep\t1\t# check every ..th steps\n\
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| 98 | \n\
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| 99 | # Values specifying when to stop for INIT, otherwise same as above\n\
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| 100 | MaxInitMinStep\t100\t# Maximum number of steps\n\
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| 101 | InitRelEpsTotalE\t1e-05\t# relative change in total energy\n\
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| 102 | InitRelEpsKineticE\t0.0001\t# relative change in kinetic energy\n\
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| 103 | InitMaxMinStopStep\t2\t# check every ..th steps\n\
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| 104 | InitMaxMinGapStopStep\t1\t# check every ..th steps\n\
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| 105 | \n\
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| 106 | BoxLength\t# (Length of a unit cell)\n\
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| 107 | 20\n\
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| 108 | 0\t20\n\
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| 109 | 0\t0\t20\n\
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| 110 | \n\
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| 111 | ECut\t128\t# energy cutoff for discretization in Hartrees\n\
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| 112 | MaxLevel\t5\t# number of different levels in the code, >=2\n\
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| 113 | Level0Factor\t2\t# factor by which node number increases from S to 0 level\n\
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| 114 | RiemannTensor\t0\t# (Use metric)\n\
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| 115 | PsiType\t0\t# 0 - doubly occupied, 1 - SpinUp,SpinDown\n\
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| 116 | MaxPsiDouble\t2\t# here: specifying both maximum number of SpinUp- and -Down-states\n\
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| 117 | PsiMaxNoUp\t2\t# here: specifying maximum number of SpinUp-states\n\
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| 118 | PsiMaxNoDown\t2\t# here: specifying maximum number of SpinDown-states\n\
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| 119 | AddPsis\t0\t# Additional unoccupied Psis for bandgap determination\n\
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| 120 | \n\
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| 121 | RCut\t20\t# R-cut for the ewald summation\n\
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| 122 | StructOpt\t0\t# Do structure optimization beforehand\n\
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| 123 | IsAngstroem\t1\t# 0 - Bohr, 1 - Angstroem\n\
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| 124 | RelativeCoord\t0\t# whether ion coordinates are relative (1) or absolute (0)\n\
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| 125 | MaxTypes\t2\t# maximum number of different ion types\n\
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| 126 | \n\
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| 127 | # Ion type data (PP = PseudoPotential, Z = atomic number)\n\
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| 128 | #Ion_TypeNr.\tAmount\tZ\tRGauss\tL_Max(PP)L_Loc(PP)IonMass\t# chemical name, symbol\n\
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| 129 | Ion_Type1\t2\t1\t1.0\t3\t3\t1.008\tHydrogen\tH\n\
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| 130 | Ion_Type2\t1\t8\t1.0\t3\t3\t15.999\tOxygen\tO\n\
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| 131 | #Ion_TypeNr._Nr.R[0]\tR[1]\tR[2]\tMoveType (0 MoveIon, 1 FixedIon)\n\
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| 132 | Ion_Type2_1\t1.000000000\t0.000000000\t0.000000000\t0 # molecule nr 0\n\
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| 133 | Ion_Type1_1\t0.758602\t0.000000000\t0.504284\t0 # molecule nr 1\n\
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| 134 | Ion_Type1_2\t0.758602\t0.000000000\t-0.504284\t0 # molecule nr 2\n";
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| 135 |
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| 136 | void ParserPcpUnitTest::setUp() {
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| 137 | World::getInstance();
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| 138 |
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| 139 | parser = new FormatParser<pcp>();
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| 140 |
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| 141 | setVerbosity(2);
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| 142 |
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| 143 | // we need hydrogens and oxygens in the following tests
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| 144 | CPPUNIT_ASSERT(World::getInstance().getPeriode()->FindElement(1) != NULL);
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| 145 | CPPUNIT_ASSERT(World::getInstance().getPeriode()->FindElement(8) != NULL);
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| 146 | }
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| 147 |
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| 148 | void ParserPcpUnitTest::tearDown()
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| 149 | {
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| 150 | delete parser;
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| 151 | ChangeTracker::purgeInstance();
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| 152 | World::purgeInstance();
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| 153 | AtomObserver::purgeInstance();
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| 154 | }
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| 155 |
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| 156 | /************************************ tests ***********************************/
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| 157 |
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| 158 | void ParserPcpUnitTest::readwritePcpTest() {
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| 159 | stringstream input(waterPcp);
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| 160 | parser->load(&input);
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| 161 | input.clear();
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| 162 |
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| 163 | CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
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| 164 |
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| 165 | // check that equality function is ok
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| 166 | CPPUNIT_ASSERT(*parser == *parser);
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| 167 |
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| 168 | stringstream output;
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| 169 | std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
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| 170 | getAllAtoms();
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| 171 | parser->save(&output, atoms);
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| 172 |
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| 173 | input << output.str();
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| 174 | FormatParser<pcp>* parser2 = new FormatParser<pcp>();
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| 175 | parser2->load(&input);
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| 176 |
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| 177 | CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
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| 178 |
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| 179 | CPPUNIT_ASSERT(*parser == *parser2);
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| 180 |
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| 181 | delete parser2;
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| 182 | }
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