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
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
|
//
// KIM-API: An API for interatomic models
// Copyright (c) 2013--2022, Regents of the University of Minnesota.
// All rights reserved.
//
// Contributors:
// Ryan S. Elliott
//
// SPDX-License-Identifier: LGPL-2.1-or-later
//
// 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 2.1 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
//
extern "C" {
#include "KIM_SimulatorHeaders.h"
}
#include <cstdlib>
#include <iomanip>
#include <iostream>
#include <string>
int main()
{
KIM_SimulatorModel * SM;
int error = KIM_SimulatorModel_Create(
"Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu", &SM);
if (error)
{
std::cout << "Can't create SM." << std::endl;
goto fail;
}
{
char const * pSimulatorName;
char const * pSimulatorVersion;
KIM_SimulatorModel_GetSimulatorNameAndVersion(
SM, &pSimulatorName, &pSimulatorVersion);
std::cout << "Simulator name : " << pSimulatorName << std::endl
<< "Simulator version : " << pSimulatorVersion << std::endl
<< std::endl;
}
{
int extent;
KIM_SimulatorModel_GetNumberOfSupportedSpecies(SM, &extent);
std::cout << "SM supports " << extent << " species:" << std::endl;
for (int i = 0; i < extent; ++i)
{
char const * pSpecies;
error = KIM_SimulatorModel_GetSupportedSpecies(SM, i, &pSpecies);
if (error)
{
std::cout << "Unable to get species." << std::endl;
goto fail;
}
else
{
std::cout << "\t" << std::setw(2) << i << " " << pSpecies << std::endl;
}
}
std::cout << std::endl;
}
{
error = KIM_SimulatorModel_AddTemplateMap(
SM, "atom-type-sym-list", "Pb Pb Au Pb");
if (error)
{
std::cout << "Unable to add template map." << std::endl;
goto fail;
}
KIM_SimulatorModel_CloseTemplateMap(SM);
int numberFields;
KIM_SimulatorModel_GetNumberOfSimulatorFields(SM, &numberFields);
std::cout << "SM has " << std::setw(2) << numberFields
<< " fields :" << std::endl;
for (int i = 0; i < numberFields; ++i)
{
int extent;
char const * pFieldName;
error = KIM_SimulatorModel_GetSimulatorFieldMetadata(
SM, i, &extent, &pFieldName);
std::cout << " Field " << std::setw(2) << i << " is " << pFieldName
<< " and has " << std::setw(2) << extent
<< " lines:" << std::endl;
for (int j = 0; j < extent; ++j)
{
char const * pFieldLine;
error = KIM_SimulatorModel_GetSimulatorFieldLine(SM, i, j, &pFieldLine);
if (error)
{
std::cout << "Unable to get field line." << std::endl;
goto fail;
}
else { std::cout << "\t" << pFieldLine << std::endl; }
}
}
std::cout << std::endl;
}
{
char const * pDirName;
KIM_SimulatorModel_GetParameterFileDirectoryName(SM, &pDirName);
std::cout << "SM param dir name is " << pDirName << std::endl;
char const * pSpecName;
KIM_SimulatorModel_GetSpecificationFileName(SM, &pSpecName);
std::cout << "SM spec file name is " << pSpecName << std::endl << std::endl;
error = system((std::string("cat ") + pDirName + "/" + pSpecName).c_str());
std::cout << std::endl;
int numberParamFiles;
KIM_SimulatorModel_GetNumberOfParameterFiles(SM, &numberParamFiles);
std::cout << "SM has " << numberParamFiles
<< " parameter files:" << std::endl;
for (int i = 0; i < numberParamFiles; ++i)
{
char const * pParamFileBasename;
error = KIM_SimulatorModel_GetParameterFileBasename(
SM, i, &pParamFileBasename);
if (error)
{
std::cout << "Unable to get parameter file basename." << std::endl;
goto fail;
}
else
{
std::cout << "Parameter file " << std::setw(2) << i
<< " has basename : " << pParamFileBasename << std::endl;
error
= system((std::string("cat ") + pDirName + "/" + pParamFileBasename)
.c_str());
std::cout << std::endl;
}
}
}
KIM_SimulatorModel_Destroy(&SM);
return 0;
fail:
KIM_SimulatorModel_Destroy(&SM);
return 1;
}
|
