lammps/src/write_coeff.cpp

/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   LAMMPS development team: developers@lammps.org

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#include "write_coeff.h"

#include "angle.h"
#include "bond.h"
#include "comm.h"
#include "dihedral.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "improper.h"
#include "pair.h"

#include <cctype>
#include <cstring>

using namespace LAMMPS_NS;

enum { REGULAR_MODE, CLASS2_MODE };

static constexpr int BUF_SIZE = 256;

/* ----------------------------------------------------------------------
   called as write_coeff command in input script
------------------------------------------------------------------------- */

void WriteCoeff::command(int narg, char **arg)
{
  if (domain->box_exist == 0)
    error->all(FLERR, "Write_coeff command before simulation box is defined" + utils::errorurl(33));

  if (narg != 1) utils::missing_cmd_args(FLERR, "write_coeff", error);

  char *file = utils::strdup(fmt::format("{}.tmp", arg[0]));

  // initialize relevant styles
  lmp->init();

  if (comm->me == 0) {
    char str[BUF_SIZE], coeff[BUF_SIZE];
    FILE *one = fopen(file, "wb+");

    if (one == nullptr)
      error->one(FLERR, "Cannot open coeff file {}: {}", file, utils::getsyserror());

    if (force->pair && force->pair->writedata) {
      fprintf(one, "# pair_style %s\npair_coeff\n", force->pair_style);
      force->pair->write_data_all(one);
      fprintf(one, "end\n");
    }
    if (force->bond && force->bond->writedata) {
      fprintf(one, "# bond_style %s\nbond_coeff\n", force->bond_style);
      force->bond->write_data(one);
      fprintf(one, "end\n");
    }
    if (force->angle && force->angle->writedata) {
      fprintf(one, "# angle_style %s\nangle_coeff\n", force->angle_style);
      force->angle->write_data(one);
      fprintf(one, "end\n");
    }
    if (force->dihedral && force->dihedral->writedata) {
      fprintf(one, "# dihedral_style %s\ndihedral_coeff\n", force->dihedral_style);
      force->dihedral->write_data(one);
      fprintf(one, "end\n");
    }
    if (force->improper && force->improper->writedata) {
      fprintf(one, "# improper_style %s\nimproper_coeff\n", force->improper_style);
      force->improper->write_data(one);
      fprintf(one, "end\n");
    }
    rewind(one);

    FILE *two = fopen(arg[0], "w");
    if (two == nullptr)
      error->one(FLERR, "Cannot open coeff file {}: {}", arg[0], utils::getsyserror());

    fprintf(two, "# LAMMPS coeff file via write_coeff, version %s\n", lmp->version);

    while (true) {
      int coeff_mode = REGULAR_MODE;
      if (fgets(str, BUF_SIZE, one) == nullptr) break;

      // some coeffs need special treatment
      if (strstr(str, "class2") != nullptr) {
        if (strstr(str, "angle_style") != nullptr)
          coeff_mode = CLASS2_MODE;
        else if (strstr(str, "dihedral_style") != nullptr)
          coeff_mode = CLASS2_MODE;
        else if (strstr(str, "improper_style") != nullptr)
          coeff_mode = CLASS2_MODE;
      }

      const char *section = (const char *) "";                  // NOLINT
      fputs(str, two);                                          // style
      utils::sfgets(FLERR, str, BUF_SIZE, one, file, error);    // coeff
      int n = strlen(str);
      strncpy(coeff, str, BUF_SIZE);
      coeff[n - 1] = '\0';
      utils::sfgets(FLERR, str, BUF_SIZE, one, file, error);

      while (strcmp(str, "end\n") != 0) {

        if (coeff_mode == REGULAR_MODE) {

          fprintf(two, "%s %s", coeff, str);
          utils::sfgets(FLERR, str, BUF_SIZE, one, file, error);

        } else if (coeff_mode == CLASS2_MODE) {

          // class2 angles, dihedrals, and impropers can have
          // multiple sections and thus need special treatment

          if (strcmp(str, "\n") == 0) {

            // all but the the last section end with an empty line.
            // skip it and read and parse the next section title

            utils::sfgets(FLERR, str, BUF_SIZE, one, file, error);

            if (strcmp(str, "BondBond Coeffs\n") == 0)
              section = (const char *) "bb";
            else if (strcmp(str, "BondAngle Coeffs\n") == 0)
              section = (const char *) "ba";
            else if (strcmp(str, "MiddleBondTorsion Coeffs\n") == 0)
              section = (const char *) "mbt";
            else if (strcmp(str, "EndBondTorsion Coeffs\n") == 0)
              section = (const char *) "ebt";
            else if (strcmp(str, "AngleTorsion Coeffs\n") == 0)
              section = (const char *) "at";
            else if (strcmp(str, "AngleAngleTorsion Coeffs\n") == 0)
              section = (const char *) "aat";
            else if (strcmp(str, "BondBond13 Coeffs\n") == 0)
              section = (const char *) "bb13";
            else if (strcmp(str, "AngleAngle Coeffs\n") == 0)
              section = (const char *) "aa";

            // gobble up one more empty line
            utils::sfgets(FLERR, str, BUF_SIZE, one, file, error);
            utils::sfgets(FLERR, str, BUF_SIZE, one, file, error);
          }

          // parse type number and skip over it
          int type = std::stoi(str);
          char *p = str;
          while ((*p != '\0') && (*p == ' ')) ++p;
          while ((*p != '\0') && isdigit(*p)) ++p;

          fprintf(two, "%s %d %s %s", coeff, type, section, p);
          utils::sfgets(FLERR, str, BUF_SIZE, one, file, error);
        }
      }
      fputc('\n', two);
    }
    fclose(one);
    fclose(two);
    platform::unlink(file);
  }
  delete[] file;
}