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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6998 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-09-23 13:57:46 +00:00
parent 4e7b605fa1
commit 1ab03c7ee0
9 changed files with 122 additions and 39 deletions
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11
tools/msi2lmp/src/WriteDataFile.c
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@ -37,11 +37,14 @@ void WriteDataFile(FILE *DatF,char *nameroot,int forcefield)
if (no_oop_types > 0)
fprintf (DatF, " %3d improper types\n", no_oop_types);
}
fprintf(DatF, "\n");
fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]);
fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]);
fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]);
fprintf(DatF, " %15.9f %15.9f xlo xhi\n", 0.0, pbc[0]);
fprintf(DatF, " %15.9f %15.9f ylo yhi\n", 0.0, pbc[1]);
fprintf(DatF, " %15.9f %15.9f zlo zhi\n", 0.0, pbc[2]);
fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n", pbc[3], pbc[4], pbc[5]);
/* MASSES */