Revert "simplify" (e2efabc6) · Commits · 郑智淋 / lammps

src/KIM/kim_interactions.cpp

+44 −22

Original line number	Diff line number	Diff line
		@@ -73,7 +73,6 @@
		#include "variable.h"
		#include "utils.h"
		#include "fix_store_kim.h"
		#include "fmt/format.h"

		extern "C" {
		#include "KIM_SimulatorHeaders.h"
		@@ -255,23 +254,33 @@ void KimInteractions::do_setup(int narg, char **arg)

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

		void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) const
		void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) const
		{
		char strbuf[MAXLINE];
		strcpy(strbuf,input_line);
		char cmd, key, *filename;
		int nocomment;
		auto words = utils::split_words(input_line);

		std::string key = words[1];
		std::string filename = words[2];
		std::vector<std::string> species(words.begin()+3,words.end());
		if (species.size() != atom->ntypes)
		error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command");
		cmd = strtok(strbuf," \t");
		key = strtok(NULL," \t");
		filename = strtok(NULL," \t");

		FILE *fp;
		fp = fopen(filename.c_str(),"r");
		fp = fopen(filename,"r");
		if (fp == NULL) {
		error->one(FLERR,"Parameter file not found");
		}

		char species1, species2, *the_rest;
		std::vector<char *> species;
		for (int i = 0; i < atom->ntypes; ++i)
		{
		char *str;
		str = strtok(NULL," \t");
		if (str == NULL)
		error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command");
		species.push_back(str);
		}

		char line[MAXLINE],*ptr;
		int n, eof = 0;

		@@ -290,29 +299,42 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con

		ptr = line;
		nocomment = line[0] != '#';
		char species1, species2, *the_rest;

		if(nocomment) {
		if (key == "pair") {
		if (strcmp(key,"pair") == 0) {
		species1 = strtok(ptr," \t");
		species2 = strtok(NULL," \t");
		the_rest = strtok(NULL,"\n");

		for (int ia = 0; ia < atom->ntypes; ++ia) {
		for (int ib = ia; ib < atom->ntypes; ++ib)
		if (((species[ia] == species1) && (species[ib] == species2))
		\|\| ((species[ib] == species1) && (species[ia] == species2)))
		input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,the_rest));
		for (int type_a = 0; type_a < atom->ntypes; ++type_a) {
		for (int type_b = type_a; type_b < atom->ntypes; ++type_b) {
		if(((strcmp(species[type_a],species1) == 0) &&
		(strcmp(species[type_b],species2) == 0))
		\|\|
		((strcmp(species[type_b],species1) == 0) &&
		(strcmp(species[type_a],species2) == 0))
		) {
		char pair_command[MAXLINE];
		sprintf(pair_command,"pair_coeff %i %i %s",type_a+1,type_b+1,
		the_rest);
		input->one(pair_command);
		}
		} else if (key == "charge") {
		}
		}
		}
		else if (strcmp(key,"charge") == 0) {
		species1 = strtok(ptr," \t");
		the_rest = strtok(NULL,"\n");

		for (int ia = 0; ia < atom->ntypes; ++ia) {
		if (species[ia] == species1)
		input->one(fmt::format("set type {} charge {}",ia+1,the_rest));
		for (int type_a = 0; type_a < atom->ntypes; ++type_a) {
		if(strcmp(species[type_a],species1) == 0) {
		char pair_command[MAXLINE];
		sprintf(pair_command,"set type %i charge %s",type_a+1,the_rest);
		input->one(pair_command);
		}
		} else {
		}
		}
		else{
		error->one(FLERR,"Unrecognized KEY for KIM_SET_TYPE_PARAMETERS command");
		}
		}

src/KIM/kim_interactions.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -77,7 +77,7 @@ class KimInteractions : protected Pointers {
		private:
		void do_setup(int, char **);
		int species_to_atomic_no(const std::string &species) const;
		void KIM_SET_TYPE_PARAMETERS(const std::string &input_line) const;
		void KIM_SET_TYPE_PARAMETERS(char const *const input_line) const;
		};

		}

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