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Printing the mutable parameters of the KIM portable models

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Calling 'kim_init' would report the mutable parameters
of KIM portable models (PM) including parameter's name,
data type, and extent.
This commit is contained in:
Yaser Afshar
2019-10-29 10:46:35 -05:00
parent 648799ef5e
commit 63cb88daae
2 changed files with 99 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

103
src/KIM/kim_init.cpp
View File

@ -13,8 +13,9 @@
/* ----------------------------------------------------------------------
Contributing authors: Axel Kohlmeyer (Temple U),
Ryan S. Elliott (UMN)
Ellad B. Tadmor (UMN)
Ryan S. Elliott (UMN),
Ellad B. Tadmor (UMN),
Yaser Afshar (UMN)
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
@ -77,6 +78,14 @@ extern "C" {
#include "KIM_SimulatorHeaders.h"
}
#ifdef SNUM
#undef SNUM
#endif
#define SNUM(x) \
static_cast<std::ostringstream const &>(std::ostringstream() \
<< std::dec << x).str()
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
@ -98,11 +107,13 @@ void KimInit::command(int narg, char **arg)
} else unit_conversion_mode = false;
char *model_units;
determine_model_type_and_units(model_name, user_units, &model_units);
KIM_Model *pkim = NULL;
determine_model_type_and_units(model_name, user_units, &model_units, pkim);
write_log_cite(model_name);
do_init(model_name, user_units, model_units);
do_init(model_name, user_units, model_units, pkim);
}
@ -156,7 +167,8 @@ void get_kim_unit_names(
} // namespace
void KimInit::determine_model_type_and_units(char * model_name,
char * user_units,
char ** model_units)
char ** model_units,
KIM_Model *&pkim)
{
KIM_LengthUnit lengthUnit;
KIM_EnergyUnit energyUnit;
@ -183,7 +195,6 @@ void KimInit::determine_model_type_and_units(char * model_name,
{
get_kim_unit_names(user_units, lengthUnit, energyUnit,
chargeUnit, temperatureUnit, timeUnit, error);
KIM_Model * kim_MO;
int kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
lengthUnit,
energyUnit,
@ -192,19 +203,19 @@ void KimInit::determine_model_type_and_units(char * model_name,
timeUnit,
model_name,
&units_accepted,
&kim_MO);
&pkim);
if (kim_error)
error->all(FLERR,"Unable to load KIM Simulator Model.");
model_type = MO;
KIM_Model_Destroy(&kim_MO);
if (units_accepted) {
*model_units = new char[strlen(user_units)+1];
strcpy(*model_units,user_units);
return;
} else if (unit_conversion_mode) {
KIM_Model_Destroy(&pkim);
int const num_systems = 5;
char const * const systems[num_systems]
= {"metal", "real", "si", "cgs", "electron"};
@ -219,15 +230,17 @@ void KimInit::determine_model_type_and_units(char * model_name,
timeUnit,
model_name,
&units_accepted,
&kim_MO);
KIM_Model_Destroy(&kim_MO);
&pkim);
if (units_accepted) {
*model_units = new char[strlen(systems[i])+1];
strcpy(*model_units,systems[i]);
return;
}
} error->all(FLERR,"KIM Model does not support any lammps unit system");
KIM_Model_Destroy(&pkim);
}
error->all(FLERR,"KIM Model does not support any lammps unit system");
} else {
KIM_Model_Destroy(&pkim);
error->all(FLERR,"KIM Model does not support the requested unit system");
}
}
@ -270,7 +283,7 @@ void KimInit::determine_model_type_and_units(char * model_name,
/* ---------------------------------------------------------------------- */
void KimInit::do_init(char *model_name, char *user_units, char *model_units)
void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM_Model *&pkim)
{
// create storage proxy fix. delete existing fix, if needed.
@ -358,6 +371,68 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units)
// reset template map.
KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel);
}
else if (model_type == MO)
{
int numberOfParameters;
KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters);
std::string mesg = "\nThis model has ";
if (numberOfParameters)
{
KIM_DataType kim_DataType;
int extent;
char const *str_name = NULL;
char const *str_desc = NULL;
mesg += SNUM(numberOfParameters);
mesg += " mutable parameters. \n";
int max_len(0);
for (int i = 0; i < numberOfParameters; ++i)
{
KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType,
&extent, &str_name, &str_desc);
max_len = MAX(max_len, strlen(str_name));
}
++max_len;
mesg += "No. | Parameter name ";
for (int i = 18; i < max_len; ++i)
mesg += " ";
mesg += "| data type | extent\n";
for (int i = 0; i < 8 + MAX(18, max_len); ++i)
mesg += "-";
mesg += "-----------------------\n";
for (int i = 0; i < numberOfParameters; ++i)
{
KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType,
&extent, &str_name, &str_desc);
mesg += SNUM(i+1);
for (int j = SNUM(i+1).size(); j < 8; ++j)
mesg += " ";
mesg += "| ";
mesg += str_name;
for (int j = strlen(str_name) + 1; j < MAX(18, strlen(str_name) + 1); ++j)
mesg += " ";
mesg += "| \"";
mesg += KIM_DataType_ToString(kim_DataType);
if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Integer))
mesg += "\" | ";
else
mesg += "\" | ";
mesg += SNUM(extent);
mesg += "\n";
}
}
else
mesg += "No mutable parameters. \n";
KIM_Model_Destroy(&pkim);
if (comm->me == 0)
{
input->write_echo(mesg.c_str());
}
}
// End output to log file
kim_init_log_delimiter("end");
@ -366,7 +441,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units)
/* ---------------------------------------------------------------------- */
void KimInit::kim_init_log_delimiter(std::string const begin_end) const
void KimInit::kim_init_log_delimiter(std::string const &begin_end) const
{
if (comm->me == 0) {
std::string mesg;
@ -506,3 +581,5 @@ void KimInit::write_log_cite(char * model_name)
KIM_Collections_Destroy(&coll);
}
#undef SNUM

14
src/KIM/kim_init.h
View File

@ -13,8 +13,9 @@
/* ----------------------------------------------------------------------
Contributing authors: Axel Kohlmeyer (Temple U),
Ryan S. Elliott (UMN)
Ellad B. Tadmor (UMN)
Ryan S. Elliott (UMN),
Ellad B. Tadmor (UMN),
Yaser Afshar (UMN)
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
@ -67,6 +68,9 @@ CommandStyle(kim_init,KimInit)
#include "pointers.h"
#include <string>
// Forward declaration.
class KIM_Model;
namespace LAMMPS_NS {
class KimInit : protected Pointers {
@ -78,11 +82,11 @@ class KimInit : protected Pointers {
model_type_enum model_type;
bool unit_conversion_mode;
void determine_model_type_and_units(char *, char *, char **);
void determine_model_type_and_units(char *, char *, char **, KIM_Model *&);
void write_log_cite(char *);
void do_init(char *, char *, char *);
void do_init(char *, char *, char *, KIM_Model *&);
void do_variables(char*, char*);
void kim_init_log_delimiter(std::string const begin_end) const;
void kim_init_log_delimiter(std::string const &begin_end) const;
};
}