refactor code to make better use of std::string and simplify using changes to Variable class API (2fb6a61f) · Commits · 郑智淋 / lammps

src/KIM/kim_init.cpp

+23 −29

Original line number	Diff line number	Diff line
		@@ -420,51 +420,45 @@ void KimInit::do_init(char model_name, char user_units, char *model_units, KIM

		/* ---------------------------------------------------------------------- */

		void KimInit::do_variables(char user_units, char model_units)
		void KimInit::do_variables(const std::string &from, const std::string &to)
		{
		char from = user_units, to = model_units;
		Variable *variable = input->variable;

		// refuse conversion from or to reduced units

		if ((strcmp(from,"lj") == 0) \|\| (strcmp(to,"lj") == 0))
		if ((from == "lj") \|\| (to == "lj"))
		error->all(FLERR,"Cannot set up conversion variables for 'lj' units");

		// get index to internal style variables. create, if needed.
		// set conversion factors for newly created variables.
		double conversion_factor;
		int ier;
		char *args[3];
		std::string var_str;
		args[1] = (char *)"internal";
		args[2] = (char *)"1.0";
		int v_unit;
		int const nunits = 14;
		char units[nunits] = {(char )"mass",
		(char *)"distance",
		(char *)"time",
		(char *)"energy",
		(char *)"velocity",
		(char *)"force",
		(char *)"torque",
		(char *)"temperature",
		(char *)"pressure",
		(char *)"viscosity",
		(char *)"charge",
		(char *)"dipole",
		(char *)"efield",
		(char *)"density"};
		const char *units[] = {"mass",
		"distance",
		"time",
		"energy",
		"velocity",
		"force",
		"torque",
		"temperature",
		"pressure",
		"viscosity",
		"charge",
		"dipole",
		"efield",
		"density",
		nullptr};

		input->write_echo(fmt::format("# Conversion factors from {} to {}:\n",
		from,to));

		for (int i = 0; i < nunits; ++i) {
		var_str = std::string("_u_") + std::string(units[i]);
		args[0] = (char *)var_str.c_str();
		v_unit = variable->find(args[0]);
		auto variable = input->variable;
		for (int i = 0; units[i] != nullptr; ++i) {
		var_str = std::string("_u_") + units[i];
		v_unit = variable->find(var_str.c_str());
		if (v_unit < 0) {
		variable->set(3,args);
		v_unit = variable->find(args[0]);
		variable->set(var_str + " internal 1.0");
		v_unit = variable->find(var_str.c_str());
		}
		ier = lammps_unit_conversion(units[i],
		from,

src/KIM/kim_init.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -85,7 +85,7 @@ class KimInit : protected Pointers {
		void determine_model_type_and_units(char , char , char *, KIM_Model &);
		void write_log_cite(char *);
		void do_init(char , char , char , KIM_Model &);
		void do_variables(char, char);
		void do_variables(const std::string &, const std::string &);
		};

		}

src/KIM/kim_property.cpp

+7 −30

Original line number	Diff line number	Diff line
		@@ -111,12 +111,7 @@ void kimProperty::command(int narg, char **arg)

		// Get the kim_str ptr to the data associated with a kim_property_str
		// variable
		char *kim_str =
		input->variable->retrieve(const_cast<char *>("kim_property_str"));

		char *kim_str_cmd = new char [3];
		kim_str_cmd[0] = const_cast<char *>("kim_property_str");

		char *kim_str = input->variable->retrieve("kim_property_str");
		PyGILState_STATE gstate = PyGILState_Ensure();

		// kim_property module
		@@ -203,15 +198,8 @@ void kimProperty::command(int narg, char **arg)

		// Python function returned a string value
		const char *pystr = PyUnicode_AsUTF8(pValue);

		kim_str_cmd[2] = const_cast<char *>(pystr);

		if (kim_str) {
		input->variable->set_string(kim_str_cmd[0], kim_str_cmd[2]);
		} else {
		kim_str_cmd[1] = const_cast<char *>("string");
		input->variable->set(3, kim_str_cmd);
		}
		if (kim_str) input->variable->set_string("kim_property_str", pystr);
		else input->variable->set(std::string("kim_property_str string ") + pystr);

		Py_XDECREF(pArgs);
		Py_XDECREF(pFunc);
		@@ -268,10 +256,7 @@ void kimProperty::command(int narg, char **arg)

		// Python function returned a string value
		const char *pystr = PyUnicode_AsUTF8(pValue);

		kim_str_cmd[2] = const_cast<char *>(pystr);

		input->variable->set_string(kim_str_cmd[0], kim_str_cmd[2]);
		input->variable->set_string("kim_property_str", pystr);

		Py_XDECREF(pArgs);
		Py_XDECREF(pFunc);
		@@ -335,10 +320,7 @@ void kimProperty::command(int narg, char **arg)

		// Python function returned a string value
		const char *pystr = PyUnicode_AsUTF8(pValue);

		kim_str_cmd[2] = const_cast<char *>(pystr);

		input->variable->set_string(kim_str_cmd[0], kim_str_cmd[2]);
		input->variable->set_string("kim_property_str", pystr);

		Py_XDECREF(pArgs);
		Py_XDECREF(pFunc);
		@@ -402,10 +384,7 @@ void kimProperty::command(int narg, char **arg)

		// Python function returned a string value
		const char *pystr = PyUnicode_AsUTF8(pValue);

		kim_str_cmd[2] = const_cast<char *>(pystr);

		input->variable->set_string(kim_str_cmd[0], kim_str_cmd[2]);
		input->variable->set_string("kim_property_str", pystr);

		Py_XDECREF(pArgs);
		Py_XDECREF(pFunc);
		@@ -464,8 +443,7 @@ void kimProperty::command(int narg, char **arg)
		pValue = NULL;

		// Destroy the variable
		kim_str_cmd[1] = const_cast<char *>("delete");
		input->variable->set(2, kim_str_cmd);
		input->variable->set("kim_property_str delete");

		Py_XDECREF(pArgs);
		Py_XDECREF(pFunc);
		@@ -474,7 +452,6 @@ void kimProperty::command(int narg, char **arg)

		PyGILState_Release(gstate);

		delete[] kim_str_cmd;
		#endif // PY_MAJOR_VERSION
		#endif // LMP_PYTHON
		}

src/KIM/kim_units.h

+5 −0

Original line number	Diff line number	Diff line
		@@ -52,8 +52,13 @@
		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-2.0.2 (and newer) package
		------------------------------------------------------------------------- */
		#ifndef LMP_KIM_UNITS_H
		#define LMP_KIM_UNITS_H

		#include <string>

		int lammps_unit_conversion(const std::string &unit_type_str,
		const std::string &from_system_str,
		const std::string &to_system_str,
		double &conversion_factor);
		#endif

src/variable.cpp

+3 −2

Original line number	Diff line number	Diff line
		@@ -578,13 +578,14 @@ void Variable::set(char name, int narg, char *arg)
		called via library interface, so external programs can set variables
		------------------------------------------------------------------------- */

		int Variable::set_string(char name, char str)
		int Variable::set_string(const char name, const char str)
		{
		int ivar = find(name);
		if (ivar < 0) return -1;
		if (style[ivar] != STRING) return -1;
		delete [] data[ivar][0];
		copy(1,&str,data[ivar]);
		data[ivar][0] = new char[strlen(str)+1];
		strcpy(data[ivar][0],str);
		return 0;
		}

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