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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4927 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-01 15:15:19 +00:00
parent d514f55bb6
commit abb9e1c963
3 changed files with 14 additions and 1 deletions
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9
src/atom.cpp
View File

@ -254,6 +254,15 @@ void Atom::create_avec(const char *style, int narg, char **arg)
delete [] atom_style;
if (avec) delete avec;
// unset atom array existence flags that may have been set by old avec
// customize by adding new flag
molecule_flag = 0;
q_flag = mu_flag = 0;
quat_flag = omega_flag = angmom_flag = torque_flag = 0;
radius_flag = density_flag = rmass_flag = vfrac_flag = 0;
spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
avec = new_avec(style,narg,arg);
int n = strlen(style) + 1;
atom_style = new char[n];

5
src/fix_shake.cpp
View File

@ -18,6 +18,7 @@
#include "stdio.h"
#include "fix_shake.h"
#include "atom.h"
#include "atom_vec.h"
#include "update.h"
#include "respa.h"
#include "modify.h"
@ -622,6 +623,8 @@ void FixShake::find_clusters()
int **special = atom->special;
int nlocal = atom->nlocal;
int angles_allow = atom->avec->angles_allow;
// setup ring of procs
int next = me + 1;
@ -1005,7 +1008,7 @@ void FixShake::find_clusters()
}
}
if (nshake[i] == 2) {
if (nshake[i] == 2 && angles_allow) {
n = anglefind(i,shake_atom[i][1],shake_atom[i][2]);
if (n < 0) continue;
if (angle_type[i][n] < 0) continue;

1
src/region.cpp
View File

@ -37,6 +37,7 @@ Region::Region(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
strcpy(style,arg[1]);
time_origin = update->ntimestep;
dt = update->dt;
}
/* ---------------------------------------------------------------------- */