Commit 9cd994f5 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

fix issues with potential file parser 

- use Force::open_potential()
- replace ftell()/fseek() with rewind()/fgets() which is safer on windows and other platforms with automatic CR/LF to LF conversion on text files
- make parser use properly NULL terminated strings through using strtok()
parent 42531389

src/USER-MISC/pair_meam_spline.cpp

+27 −25
Original line number Diff line number Diff line
@@ -45,9 +45,6 @@ 
#include "neigh_request.h"

#include "memory.h"

#include "error.h"

#include <iostream>



using namespace std;



using namespace LAMMPS_NS;
@@ -449,7 +446,7 @@ void PairMEAMSpline::read_file(const char* filename) 
  int nmultichoose2; // = (n+1)*n/2;



  if(comm->me == 0) {

    FILE *fp = fopen(filename, "r");

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

    if(fp == NULL) {

      char str[1024];

      sprintf(str,"Cannot open spline MEAM potential file %s", filename);
@@ -458,31 +455,35 @@ void PairMEAMSpline::read_file(const char* filename) 
    

    // Skip first line of file. It's a comment.

    char line[MAXLINE];

    char *ptr;

    fgets(line, MAXLINE, fp);

    

    // Second line holds potential type ("meam/spline") in new potential format.

    bool isNewFormat;

    long loc = ftell(fp);

    // Second line holds potential type ("meam/spline")

    // in new potential format.



    bool isNewFormat = false;

    fgets(line, MAXLINE, fp);

    if (strncmp(line, "meam/spline", 11) == 0) {

    ptr = strtok(line, " \t\n\r\f");

    

    if (strcmp(ptr, "meam/spline") == 0) {

      isNewFormat = true;

      // parse the rest of the line!

      char *linep = line+12, *word;

      const char *sep = " ,;:-\t\n"; // overkill, but safe

      word = strsep(&linep, sep);

      if (! *word)

        error->one(FLERR, "Need to include number of atomic species on meam/spline line in potential file");

      int n = atoi(word);

      if (n<1)

        error->one(FLERR, "Invalid number of atomic species on meam/spline line in potential file");

      nelements = n;

      elements = new char*[n];

      for (int i=0; i<n; ++i) {

        word = strsep(&linep, sep);

        if (! *word)

          error->one(FLERR, "Not enough atomic species in meam/spline\n");

        elements[i] = new char[strlen(word)+1];

        strcpy(elements[i], word);

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

      if (ptr == NULL)

        error->one(FLERR,"Need to include number of atomic species on"

                   " meam/spline line in multi-element potential file");

      nelements = atoi(ptr);

      if (nelements < 1)

        error->one(FLERR, "Invalid number of atomic species on"

                   " meam/spline line in potential file");

      elements = new char*[nelements];

      for (int i=0; i<nelements; ++i) {

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

        if (ptr == NULL)

          error->one(FLERR, "Not enough atomic species in meam/spline"

                     " line of multi-element potential file");

        elements[i] = new char[strlen(ptr)+1];

        strcpy(elements[i], ptr);

      }

    } else {

      isNewFormat = false;
@@ -490,7 +491,8 @@ void PairMEAMSpline::read_file(const char* filename) 
      elements = new char*[1];

      elements[0] = new char[1];

      strcpy(elements[0], "");

      fseek(fp, loc, SEEK_SET);

      rewind(fp);

      fgets(line, MAXLINE, fp);

    }

    

    nmultichoose2 = ((nelements+1)*nelements)/2;

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