Update PairTable

#include "memory.h"

#include "error.h"

#include "utils.h"

#include "tokenizer.h"

#include "table_file_reader.h"

#include "fmt/format.h"

using namespace LAMMPS_NS;

enum{NONE,RLINEAR,RSQ,BMP};

#define MAXLINE 1024

#define EPSILONR 1.0e-6

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

void PairTable::read_table(Table *tb, char *file, char *keyword)

{

  char line[MAXLINE];

  TableFileReader reader(lmp, file, "pair");

  // open file

  char * line = reader.find_section_start(keyword);

  FILE *fp = force->open_potential(file);

  if (fp == NULL) {

    std::string str("Cannot open file ");

    str += file;

    error->one(FLERR,str.c_str());

  }

  // 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\r") == 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->rfile,tb->ninput,"pair:rfile");

  memory->create(tb->efile,tb->ninput,"pair:efile");

  // if rflag set, compute r

  // if rflag not set, use r from file

  int itmp;

  double rfile,rnew;

  union_int_float_t rsq_lookup;

  int rerror = 0;

  int cerror = 0;

  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);

  reader.skip_line();

  for (int i = 0; i < tb->ninput; i++) {

    if (NULL == fgets(line,MAXLINE,fp))

      error->one(FLERR,"Premature end of file in pair table");

    if (4 != sscanf(line,"%d %lg %lg %lg",

                    &itmp,&rfile,&tb->efile[i],&tb->ffile[i]))  ++cerror;

    line = reader.next_line(4);

    try {

      ValueTokenizer values(line);

      values.next_int();

      rfile = values.next_double();

      tb->efile[i] = values.next_double();

      tb->ffile[i] = values.next_double();

    } catch (TokenizerException & e) {

      ++cerror;

    }

    rnew = rfile;

    if (tb->rflag == RLINEAR)

    tb->rfile[i] = rnew;

  }

  // close file

  fclose(fp);

  // warn if force != dE/dr at any point that is not an inflection point

  // check via secant approximation to dE/dr

  // skip two end points since do not have surrounding secants

  }

  if (ferror) {

    char str[128];

    sprintf(str,"%d of %d force values in table are inconsistent with -dE/dr.\n"

    std::string str = fmt::format("{} of {} force values in table are inconsistent with -dE/dr.\n"

                                  "  Should only be flagged at inflection points",ferror,tb->ninput);

    error->warning(FLERR,str);

    error->warning(FLERR,str.c_str());

  }

  // warn if re-computed distance values differ from file values

  tb->rflag = NONE;

  tb->fpflag = 0;

  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,"R") == 0 || strcmp(word,"RSQ") == 0 ||

               strcmp(word,"BITMAP") == 0) {

      if (strcmp(word,"R") == 0) tb->rflag = RLINEAR;

      else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ;

      else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP;

      word = strtok(NULL," \t\n\r\f");

      tb->rlo = atof(word);

      word = strtok(NULL," \t\n\r\f");

      tb->rhi = atof(word);

    } else if (strcmp(word,"FPRIME") == 0) {

  ValueTokenizer values(line);

  while (values.has_next()) {

    std::string word = values.next_string();

    if (word == "N") {

      tb->ninput = values.next_int();

    } else if ((word == "R") || (word == "RSQ") || (word == "BITMAP")) {

      if (word == "R") tb->rflag = RLINEAR;

      else if (word == "RSQ") tb->rflag = RSQ;

      else if (word == "BITMAP") tb->rflag = BMP;

      tb->rlo = values.next_double();

      tb->rhi = values.next_double();

    } else if (word == "FPRIME") {

      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();

    } else {

      printf("WORD: %s\n",word);

      error->one(FLERR,"Invalid keyword in pair table parameters");

      error->one(FLERR,fmt::format("Invalid keyword {} in pair table parameters", word).c_str());

    }

    word = strtok(NULL," \t\n\r\f");

  }

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