42 "Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu", &SM);
46 std::cout <<
"Can't create SM." << std::endl;
51 char const * pSimulatorName;
52 char const * pSimulatorVersion;
54 SM, &pSimulatorName, &pSimulatorVersion);
55 std::cout <<
"Simulator name : " << pSimulatorName << std::endl
56 <<
"Simulator version : " << pSimulatorVersion << std::endl
63 std::cout <<
"SM supports " << extent <<
" species:" << std::endl;
64 for (
int i = 0; i < extent; ++i)
66 char const * pSpecies;
70 std::cout <<
"Unable to get species." << std::endl;
75 std::cout <<
"\t" << std::setw(2) << i <<
" " << pSpecies << std::endl;
78 std::cout << std::endl;
83 SM,
"atom-type-sym-list",
"Pb Pb Au Pb");
86 std::cout <<
"Unable to add template map." << std::endl;
92 std::cout <<
"SM has " << std::setw(2) << numberFields
93 <<
" fields :" << std::endl;
95 for (
int i = 0; i < numberFields; ++i)
98 char const * pFieldName;
100 SM, i, &extent, &pFieldName);
101 std::cout <<
" Field " << std::setw(2) << i <<
" is " << pFieldName
102 <<
" and has " << std::setw(2) << extent
103 <<
" lines:" << std::endl;
104 for (
int j = 0; j < extent; ++j)
106 char const * pFieldLine;
110 std::cout <<
"Unable to get field line." << std::endl;
115 std::cout <<
"\t" << pFieldLine << std::endl;
119 std::cout << std::endl;
123 char const * pDirName;
125 std::cout <<
"SM param dir name is " << pDirName << std::endl;
127 char const * pSpecName;
129 std::cout <<
"SM spec file name is " << pSpecName << std::endl << std::endl;
130 error =
system((std::string(
"cat ") + pDirName +
"/" + pSpecName).c_str());
131 std::cout << std::endl;
133 int numberParamFiles;
135 std::cout <<
"SM has " << numberParamFiles
136 <<
" parameter files:" << std::endl;
137 for (
int i = 0; i < numberParamFiles; ++i)
139 char const * pParamFileName;
143 std::cout <<
"Unable to get parameter file name." << std::endl;
148 std::cout <<
"Parameter file " << std::setw(2) << i
149 <<
" has name : " << pParamFileName << std::endl;
151 (std::string(
"cat ") + pDirName +
"/" + pParamFileName).c_str());
152 std::cout << std::endl;
void KIM_SimulatorModel_CloseTemplateMap(KIM_SimulatorModel const *const simulatorModel)
Close the template map and perform template substitutions.
struct KIM_SimulatorModel KIM_SimulatorModel
Provides the primary interface to a KIM API SimulatorModel object and is meant to be used by simulato...
void KIM_SimulatorModel_GetParameterFileDirectoryName(KIM_SimulatorModel const *const simulatorModel, char const **const directoryName)
Get absolute path name of the temporary directory where parameter files provided by the simulator mod...
int KIM_SimulatorModel_GetSimulatorFieldMetadata(KIM_SimulatorModel const *const simulatorModel, int const fieldIndex, int *const extent, char const **const fieldName)
Get the metadata for the simulator field of interest.
void KIM_SimulatorModel_GetNumberOfSimulatorFields(KIM_SimulatorModel const *const simulatorModel, int *const numberOfSimulatorFields)
Get the number of simulator fields provided by the SimulatorModel.
void KIM_SimulatorModel_GetSimulatorNameAndVersion(KIM_SimulatorModel const *const simulatorModel, char const **const simulatorName, char const **const simulatorVersion)
Get the SimulatorModel's simulator name and version.
void KIM_SimulatorModel_GetNumberOfSupportedSpecies(KIM_SimulatorModel const *const simulatorModel, int *const numberOfSupportedSpecies)
Get the number of species supported by the SimulatorModel.
void KIM_SimulatorModel_Destroy(KIM_SimulatorModel **const simulatorModel)
Destroy a previously SimulatorModel::Create'd object.
void KIM_SimulatorModel_GetNumberOfParameterFiles(KIM_SimulatorModel const *const simulatorModel, int *const numberOfParameterFiles)
Get the number of parameter files provided by the SimulatorModel.
void KIM_SimulatorModel_GetSpecificationFileName(KIM_SimulatorModel const *const simulatorModel, char const **const specificationFileName)
Get the SimulatorModel's specification file basename (file name without path). The file is located in...
int KIM_SimulatorModel_AddTemplateMap(KIM_SimulatorModel const *const simulatorModel, char const *const key, char const *const value)
Add a new key-value entry to the template map.
int KIM_SimulatorModel_Create(char const *const simulatorModelName, KIM_SimulatorModel **const simulatorModel)
Create a new KIM API SimulatorModel object.
int KIM_SimulatorModel_GetSimulatorFieldLine(KIM_SimulatorModel const *const simulatorModel, int const fieldIndex, int const lineIndex, char const **const lineValue)
Get a line for the simulator field of interest with all template substitutions performed (Requires th...
int KIM_SimulatorModel_GetSupportedSpecies(KIM_SimulatorModel const *const simulatorModel, int const index, char const **const speciesName)
Get a species name supported by the SimulatorModel.
int KIM_SimulatorModel_GetParameterFileName(KIM_SimulatorModel const *const simulatorModel, int const index, char const **const parameterFileName)
Get the basename (file name without path) of a particular parameter file. The file is located in the ...
Collection const system
The standard system Collection.