40 "Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu", &SM);
44 std::cout <<
"Can't create SM." << std::endl;
49 std::string
const * pSimulatorName;
50 std::string
const * pSimulatorVersion;
52 std::cout <<
"Simulator name : " << *pSimulatorName << std::endl
53 <<
"Simulator version : " << *pSimulatorVersion << std::endl
60 std::cout <<
"SM supports " << extent <<
" species:" << std::endl;
61 for (
int i = 0; i < extent; ++i)
63 std::string
const * pSpecies;
67 std::cout <<
"Unable to get species." << std::endl;
72 std::cout <<
"\t" << std::setw(2) << i <<
" " << *pSpecies << std::endl;
75 std::cout << std::endl;
82 std::cout <<
"Unable to add template map." << std::endl;
88 std::cout <<
"SM has " << std::setw(2) << numberFields
89 <<
" fields :" << std::endl;
91 for (
int i = 0; i < numberFields; ++i)
94 std::string
const * pFieldName;
96 std::cout <<
" Field " << std::setw(2) << i <<
" is " << *pFieldName
97 <<
" and has " << std::setw(2) << extent
98 <<
" lines:" << std::endl;
99 for (
int j = 0; j < extent; ++j)
101 std::string
const * pFieldLine;
105 std::cout <<
"Unable to get field line." << std::endl;
110 std::cout <<
"\t" << *pFieldLine << std::endl;
114 std::cout << std::endl;
118 std::string
const * pDirName;
120 std::cout <<
"SM param dir name is " << *pDirName << std::endl;
122 std::string
const * pSpecName;
124 std::cout <<
"SM spec file name is " << *pSpecName << std::endl
127 =
system((std::string(
"cat ") + *pDirName +
"/" + *pSpecName).c_str());
128 std::cout << std::endl;
130 int numberParamFiles;
132 std::cout <<
"SM has " << numberParamFiles
133 <<
" parameter files:" << std::endl;
134 for (
int i = 0; i < numberParamFiles; ++i)
136 std::string
const * pParamFileName;
140 std::cout <<
"Unable to get parameter file name." << std::endl;
145 std::cout <<
"Parameter file " << std::setw(2) << i
146 <<
" has name : " << *pParamFileName << std::endl;
148 (std::string(
"cat ") + *pDirName +
"/" + *pParamFileName).c_str());
149 std::cout << std::endl;
void GetSimulatorNameAndVersion(std::string const **const simulatorName, std::string const **const simulatorVersion) const
Get the SimulatorModel's simulator name and version.
void GetNumberOfParameterFiles(int *const numberOfParameterFiles) const
Get the number of parameter files provided by the SimulatorModel.
void GetNumberOfSupportedSpecies(int *const numberOfSupportedSpecies) const
Get the number of species supported by the SimulatorModel.
void GetSpecificationFileName(std::string const **const specificationFileName) const
Get the SimulatorModel's specification file basename (file name without path). The file is located in...
void CloseTemplateMap()
Close the template map and perform template substitutions.
static int Create(std::string const &simulatorModelName, SimulatorModel **const simulatorModel)
Create a new KIM API SimulatorModel object.
void GetParameterFileDirectoryName(std::string const **const directoryName) const
Get absolute path name of the temporary directory where parameter files provided by the simulator mod...
int AddTemplateMap(std::string const &key, std::string const &value)
Add a new key-value entry to the template map.
int GetParameterFileName(int const index, std::string const **const parameterFileName) const
Get the basename (file name without path) of a particular parameter file. The file is located in the ...
Provides the primary interface to a KIM API SimulatorModel object and is meant to be used by simulato...
int GetSupportedSpecies(int const index, std::string const **const speciesName) const
Get a species name supported by the SimulatorModel.
int GetSimulatorFieldMetadata(int const fieldIndex, int *const extent, std::string const **const fieldName) const
Get the metadata for the simulator field of interest.
Collection const system
The standard system Collection.
static void Destroy(SimulatorModel **const simulatorModel)
Destroy a previously SimulatorModel::Create'd object.
int GetSimulatorFieldLine(int const fieldIndex, int const lineIndex, std::string const **const lineValue) const
Get a line for the simulator field of interest with all template substitutions performed (Requires th...
void GetNumberOfSimulatorFields(int *const numberOfSimulatorFields) const
Get the number of simulator fields provided by the SimulatorModel.