1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
|
//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
//------------------------------------------------------------------------------
#include <boost/test/unit_test.hpp>
#include <ost/mol/mm/interaction.hh>
#include <ost/mol/mm/buildingblock.hh>
#include <ost/mol/mol.hh>
#include <ost/mol/builder.hh>
#include <ost/mol/xcs_editor.hh>
#include <ost/mol/mm/gromacs_block_modifiers.hh>
#include <ost/message.hh>
using namespace ost::mol::mm;
BOOST_AUTO_TEST_SUITE( mol_mm );
BOOST_AUTO_TEST_CASE(test_gromacs_block_modifier_basics){
GromacsBlockModifier mod;
//let's create some interactions
InteractionPtr harmonic_bond(new Interaction(HarmonicBond));
InteractionPtr urey_bradley_angle(new Interaction(UreyBradleyAngle));
InteractionPtr harmonic_angle(new Interaction(HarmonicAngle));
InteractionPtr periodic_dihedral(new Interaction(PeriodicDihedral));
InteractionPtr periodic_improper(new Interaction(PeriodicImproper));
InteractionPtr harmonic_improper(new Interaction(HarmonicImproper));
InteractionPtr cmap(new Interaction(CMap));
//check whether error gets thrown, when names of interactions are not set
BOOST_CHECK_THROW(mod.AddBond(harmonic_bond),ost::Error);
BOOST_CHECK_THROW(mod.AddAngle(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(mod.AddDihedral(periodic_dihedral),ost::Error);
BOOST_CHECK_THROW(mod.AddImproper(periodic_improper),ost::Error);
BOOST_CHECK_THROW(mod.AddCMap(cmap),ost::Error);
std::vector<String> two_string, three_string, four_string, five_string;
two_string.push_back("one");
three_string.push_back("one");
four_string.push_back("one");
five_string.push_back("one");
two_string.push_back("two");
three_string.push_back("two");
four_string.push_back("two");
five_string.push_back("two");
three_string.push_back("three");
four_string.push_back("three");
five_string.push_back("three");
four_string.push_back("four");
five_string.push_back("four");
five_string.push_back("five");
harmonic_bond->SetNames(two_string);
harmonic_angle->SetNames(three_string);
urey_bradley_angle->SetNames(three_string);
periodic_dihedral->SetNames(four_string);
periodic_improper->SetNames(four_string);
harmonic_improper->SetNames(four_string);
cmap->SetNames(five_string);
BOOST_CHECK_NO_THROW(mod.AddBond(harmonic_bond));
BOOST_CHECK_NO_THROW(mod.AddAngle(harmonic_angle));
BOOST_CHECK_NO_THROW(mod.AddAngle(urey_bradley_angle));
BOOST_CHECK_NO_THROW(mod.AddDihedral(periodic_dihedral));
BOOST_CHECK_NO_THROW(mod.AddImproper(periodic_improper));
BOOST_CHECK_NO_THROW(mod.AddImproper(harmonic_improper));
BOOST_CHECK_NO_THROW(mod.AddCMap(cmap));
//check whether error get thrown when wrong interactions get added
BOOST_CHECK_THROW(mod.AddBond(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(mod.AddAngle(harmonic_bond),ost::Error);
BOOST_CHECK_THROW(mod.AddDihedral(harmonic_bond),ost::Error);
BOOST_CHECK_THROW(mod.AddImproper(periodic_dihedral),ost::Error);
BOOST_CHECK_THROW(mod.AddCMap(periodic_improper),ost::Error);
}
BOOST_AUTO_TEST_SUITE_END();
|
