ICODE-ADC/lammps
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new library functions

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This commit is contained in:
Steve Plimpton
2016-10-27 09:34:04 -06:00
parent efaa8feab5
commit d9891abdf4
44 changed files with 1341 additions and 211 deletions
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11
src/fix_nh.cpp
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@ -51,11 +51,10 @@ enum{ISO,ANISO,TRICLINIC};
---------------------------------------------------------------------- */
FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
tstat_flag(0), pstat_flag(0),
rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL),
tcomputeflag(0), pcomputeflag(0), eta(NULL), eta_dot(NULL), eta_dotdot(NULL),
eta(NULL), eta_dot(NULL), eta_dotdot(NULL),
eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL),
etap_mass(NULL), mpchain(0)
etap_mass(NULL)
{
if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command");
@ -478,8 +477,10 @@ etap_mass(NULL), mpchain(0)
// pre_exchange only required if flips can occur due to shape changes
if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) pre_exchange_flag = 1;
if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 || domain->xy != 0.0))
if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5]))
pre_exchange_flag = 1;
if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 ||
domain->xy != 0.0))
pre_exchange_flag = 1;
}