From e1f72f6d3aa012ed1870450fa87dfbcf4b0944af Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 16 Dec 2008 19:46:30 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2311 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/ASPHERE/fix_npt_asphere.cpp | 2 +- src/ASPHERE/fix_nve_asphere.cpp | 2 +- src/ASPHERE/fix_nvt_asphere.cpp | 2 +- src/COLLOID/pair_lubricate.cpp | 2 +- src/neighbor.cpp | 1 + 5 files changed, 5 insertions(+), 4 deletions(-) diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp index cb543639e1..80e8a8645a 100755 --- a/src/ASPHERE/fix_npt_asphere.cpp +++ b/src/ASPHERE/fix_npt_asphere.cpp @@ -39,7 +39,7 @@ FixNPTAsphere::FixNPTAsphere(LAMMPS *lmp, int narg, char **arg) : FixNPT(lmp, narg, arg) { if (!atom->quat_flag || !atom->angmom_flag || !atom->torque_flag || - !atom->avec->shape_type) + !atom->shape) error->all("Fix npt/asphere requires atom attributes " "quat, angmom, torque, shape"); } diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp index c89b90fa65..ab4c4c40a2 100755 --- a/src/ASPHERE/fix_nve_asphere.cpp +++ b/src/ASPHERE/fix_nve_asphere.cpp @@ -38,7 +38,7 @@ FixNVEAsphere::FixNVEAsphere(LAMMPS *lmp, int narg, char **arg) : FixNVE(lmp, narg, arg) { if (!atom->quat_flag || !atom->angmom_flag || !atom->torque_flag || - !atom->avec->shape_type) + !atom->shape) error->all("Fix nve/asphere requires atom attributes " "quat, angmom, torque, shape"); inertia = diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp index 52c3a54e9e..b8034c1725 100755 --- a/src/ASPHERE/fix_nvt_asphere.cpp +++ b/src/ASPHERE/fix_nvt_asphere.cpp @@ -40,7 +40,7 @@ FixNVTAsphere::FixNVTAsphere(LAMMPS *lmp, int narg, char **arg) : FixNVT(lmp, narg, arg) { if (!atom->quat_flag || !atom->angmom_flag || !atom->torque_flag || - !atom->avec->shape_type) + !atom->shape) error->all("Fix nvt/asphere requires atom attributes " "quat, angmom, torque, shape"); } diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 7b4aac5a9f..51c07c64f1 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -402,7 +402,7 @@ void PairLubricate::init_style() // insure mono-dispersity for (int i = 2; i <= atom->ntypes; i++) - if (atom->shape[i][0] != atom->shape[1][1]) + if (atom->shape[i][0] != atom->shape[1][0]) error->all("Pair lubricate requires mono-disperse particles"); int irequest = neighbor->request(this); diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 576c266099..8de89f5853 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -952,6 +952,7 @@ void Neighbor::build() if (dist_check) { double **x = atom->x; int nlocal = atom->nlocal; + if (includegroup) nlocal = atom->nfirst; if (nlocal > maxhold) { maxhold = atom->nmax; memory->destroy_2d_double_array(xhold);