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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@371 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-08 00:54:02 +00:00
parent a70ee2eadc
commit 9e1f8bcd6a
64 changed files with 1785 additions and 772 deletions
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11
src/read_data.cpp
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@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
#include "mpi.h"
#include "string.h"
#include "stdlib.h"
@ -114,6 +115,7 @@ void ReadData::command(int narg, char **arg)
atom->allocate_type_arrays();
atom->avec->grow(n);
domain->print_box(" ");
domain->set_initial_box();
domain->set_global_box();
comm->set_procs();
@ -356,7 +358,10 @@ void ReadData::header(int flag)
sscanf(line,"%lg %lg",&domain->boxylo,&domain->boxyhi);
else if (strstr(line,"zlo zhi"))
sscanf(line,"%lg %lg",&domain->boxzlo,&domain->boxzhi);
else break;
else if (strstr(line,"xy xz yz")) {
domain->triclinic = 1;
sscanf(line,"%lg %lg %lg",&domain->xy,&domain->xz,&domain->yz);
} else break;
}
// error check on consistency of header values
@ -382,10 +387,6 @@ void ReadData::header(int flag)
error->one("Dihedrals defined but no dihedral types");
if (atom->nimpropers > 0 && atom->nimpropertypes <= 0)
error->one("Impropers defined but no improper types");
if (domain->boxxlo >= domain->boxxhi || domain->boxylo >= domain->boxyhi ||
domain->boxzlo >= domain->boxzhi)
error->one("Box bounds are invalid");
}
/* ----------------------------------------------------------------------