130 lines
3.3 KiB
C++
130 lines
3.3 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing authors: Richard Berger (Temple U)
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------------------------------------------------------------------------- */
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#include "lammps.h"
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#include "force.h"
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#include "error.h"
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#include "comm.h"
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#include "potential_file_reader.h"
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#include "utils.h"
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#include "tokenizer.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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PotentialFileReader::PotentialFileReader(LAMMPS *lmp,
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const std::string &filename,
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const std::string &potential_name) : Pointers(lmp), filename(filename) {
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if (comm->me != 0) {
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error->one(FLERR, "PotentialFileReader should only be called by proc 0!");
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}
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fp = force->open_potential(filename.c_str());
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if (fp == NULL) {
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char str[128];
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snprintf(str, 128, "cannot open %s potential file %s", potential_name.c_str(), filename.c_str());
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error->one(FLERR, str);
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}
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}
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PotentialFileReader::~PotentialFileReader() {
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fclose(fp);
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}
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void PotentialFileReader::skip_line() {
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char *ptr = fgets(line, MAXLINE, fp);
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if (ptr == nullptr) {
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// EOF
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char str[128];
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snprintf(str, 128, "Missing line in %s potential file!", potential_name.c_str());
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error->one(FLERR, str);
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}
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}
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char *PotentialFileReader::next_line(int nparams) {
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// concatenate lines until have nparams words
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int n = 0;
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int nwords = 0;
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char *ptr = fgets(line, MAXLINE, fp);
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if (ptr == nullptr) {
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// EOF
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return nullptr;
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}
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// strip comment
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if ((ptr = strchr(line, '#'))) *ptr = '\0';
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nwords = utils::count_words(line);
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if (nwords > 0) {
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n = strlen(line);
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}
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while(nwords < nparams) {
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char *ptr = fgets(&line[n], MAXLINE - n, fp);
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if (ptr == nullptr) {
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// EOF
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if (nwords > 0 && nwords < nparams) {
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char str[128];
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snprintf(str, 128, "Incorrect format in %s potential file! %d/%d parameters", potential_name.c_str(), nwords, nparams);
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error->one(FLERR, str);
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}
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return nullptr;
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}
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// strip comment
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if ((ptr = strchr(line, '#'))) *ptr = '\0';
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nwords = utils::count_words(line);
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// skip line if blank
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if (nwords > 0) {
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n = strlen(line);
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}
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}
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return line;
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}
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void PotentialFileReader::next_dvector(int n, double * list) {
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int i = 0;
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while (i < n) {
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char *ptr = fgets(line, MAXLINE, fp);
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if (ptr == nullptr) {
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// EOF
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if (i < n) {
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char str[128];
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snprintf(str, 128, "Incorrect format in %s potential file! %d/%d values", potential_name.c_str(), i, n);
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error->one(FLERR, str);
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}
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}
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ValueTokenizer values(line);
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while(values.has_next()) {
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list[i++] = values.next_double();
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}
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}
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}
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