Update AngleTable (392a4f4e) · Commits · 郑智淋 / lammps

src/MOLECULE/angle_table.cpp

+47 −59

Original line number	Diff line number	Diff line
		@@ -29,14 +29,16 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "utils.h"
		#include "tokenizer.h"
		#include "text_file_reader.h"
		#include "table_file_reader.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;

		enum{LINEAR,SPLINE};

		#define MAXLINE 1024
		#define SMALL 0.001
		#define TINY 1.E-10

		@@ -381,37 +383,18 @@ void AngleTable::free_table(Table *tb)

		void AngleTable::read_table(Table tb, char file, char *keyword)
		{
		char line[MAXLINE];

		// open file
		TableFileReader reader(lmp, file);

		FILE *fp = force->open_potential(file);
		if (fp == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open file %s",file);
		error->one(FLERR,str);
		}
		char * line = reader.find_section_start(keyword);

		// loop until section found with matching keyword

		while (1) {
		if (fgets(line,MAXLINE,fp) == NULL)
		if (!line) {
		error->one(FLERR,"Did not find keyword in table file");
		if (strspn(line," \t\n") == strlen(line)) continue; // blank line
		if (line[0] == '#') continue; // comment
		char *word = strtok(line," \t\n\r");
		if (strcmp(word,keyword) == 0) break; // matching keyword
		utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section
		param_extract(tb,line);
		utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
		for (int i = 0; i < tb->ninput; i++)
		utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
		}

		// read args on 2nd line of section
		// allocate table arrays for file values

		utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
		line = reader.next_line();
		param_extract(tb, line);
		memory->create(tb->afile, tb->ninput, "angle:afile");
		memory->create(tb->efile, tb->ninput, "angle:efile");
		@@ -420,22 +403,25 @@ void AngleTable::read_table(Table tb, char file, char *keyword)
		// read a,e,f table values from file

		int cerror = 0;
		utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
		reader.skip_line();
		for (int i = 0; i < tb->ninput; i++) {
		utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
		if (3 != sscanf(line,"%*d %lg %lg %lg",
		&tb->afile[i],&tb->efile[i],&tb->ffile[i])) ++cerror;
		line = reader.next_line(4);
		try {
		ValueTokenizer values(line);
		values.next_int();
		tb->afile[i] = values.next_double();
		tb->efile[i] = values.next_double();
		tb->ffile[i] = values.next_double();
		} catch (TokenizerException & e) {
		++cerror;
		}
		}

		fclose(fp);

		// warn if data was read incompletely, e.g. columns were missing

		if (cerror) {
		char str[128];
		sprintf(str,"%d of %d lines in table were incomplete or could not be"
		" parsed completely",cerror,tb->ninput);
		error->warning(FLERR,str);
		std::string str = fmt::format("{} of {} lines in table were incomplete or could not be parsed completely", cerror, tb->ninput);
		error->warning(FLERR,str.c_str());
		}
		}

		@@ -521,26 +507,28 @@ void AngleTable::param_extract(Table tb, char line)
		tb->fpflag = 0;
		tb->theta0 = MY_PI;

		char *word = strtok(line," \t\n\r\f");
		while (word) {
		if (strcmp(word,"N") == 0) {
		word = strtok(NULL," \t\n\r\f");
		tb->ninput = atoi(word);
		} else if (strcmp(word,"FP") == 0) {
		ValueTokenizer values(line);

		try {
		while (values.has_next()) {
		std::string word = values.next_string();

		if (word == "N") {
		tb->ninput = values.next_int();
		} else if (word == "FP") {
		tb->fpflag = 1;
		word = strtok(NULL," \t\n\r\f");
		tb->fplo = atof(word);
		word = strtok(NULL," \t\n\r\f");
		tb->fphi = atof(word);
		tb->fplo = values.next_double();
		tb->fphi = values.next_double();
		tb->fplo = (180.0/MY_PI)(180.0/MY_PI);
		tb->fphi = (180.0/MY_PI)(180.0/MY_PI);
		} else if (strcmp(word,"EQ") == 0) {
		word = strtok(NULL," \t\n\r\f");
		tb->theta0 = atof(word)/180.0*MY_PI;
		} else if (word == "EQ") {
		tb->theta0 = values.next_double()/180.0*MY_PI;
		} else {
		error->one(FLERR,"Invalid keyword in angle table parameters");
		}
		word = strtok(NULL," \t\n\r\f");
		}
		} catch(TokenizerException & e) {
		error->one(FLERR, e.what());
		}

		if (tb->ninput == 0) error->one(FLERR,"Angle table parameters did not set N");

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