From ae7fa87a2797db040c8c4af0bd99da879f4c0892 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 16 Nov 2009 23:13:17 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3413 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/ASPHERE/atom_vec_ellipsoid.cpp | 9 +-------- src/COLLOID/atom_vec_colloid.cpp | 17 ----------------- src/COLLOID/atom_vec_colloid.h | 1 - src/DIPOLE/atom_vec_dipole.cpp | 7 ------- src/GRANULAR/atom_vec_granular.cpp | 7 ------- src/MOLECULE/atom_vec_angle.cpp | 3 --- src/MOLECULE/atom_vec_bond.cpp | 3 --- src/MOLECULE/atom_vec_full.cpp | 3 --- src/MOLECULE/atom_vec_molecular.cpp | 3 --- src/PERI/atom_vec_peri.cpp | 4 ---- src/atom_vec.h | 2 +- src/atom_vec_atomic.cpp | 14 -------------- src/atom_vec_atomic.h | 1 - src/atom_vec_charge.cpp | 4 ---- src/atom_vec_hybrid.cpp | 14 ++++++++++++++ 15 files changed, 16 insertions(+), 76 deletions(-) diff --git a/src/ASPHERE/atom_vec_ellipsoid.cpp b/src/ASPHERE/atom_vec_ellipsoid.cpp index b0c40a6867..73b9163097 100755 --- a/src/ASPHERE/atom_vec_ellipsoid.cpp +++ b/src/ASPHERE/atom_vec_ellipsoid.cpp @@ -782,14 +782,7 @@ int AtomVecEllipsoid::data_atom_hybrid(int nlocal, char **values) quat[nlocal][3] = atof(values[3]); MathExtra::normalize4(quat[nlocal]); - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - angmom[nlocal][0] = 0.0; - angmom[nlocal][1] = 0.0; - angmom[nlocal][2] = 0.0; - - return 0; + return 4; } /* ---------------------------------------------------------------------- diff --git a/src/COLLOID/atom_vec_colloid.cpp b/src/COLLOID/atom_vec_colloid.cpp index 629a7713df..b684bab6cc 100644 --- a/src/COLLOID/atom_vec_colloid.cpp +++ b/src/COLLOID/atom_vec_colloid.cpp @@ -642,23 +642,6 @@ void AtomVecColloid::data_atom(double *coord, int imagetmp, char **values) atom->nlocal++; } -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecColloid::data_atom_hybrid(int nlocal, char **values) -{ - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - omega[nlocal][0] = 0.0; - omega[nlocal][1] = 0.0; - omega[nlocal][2] = 0.0; - - return 0; -} - /* ---------------------------------------------------------------------- unpack one line from Velocities section of data file ------------------------------------------------------------------------- */ diff --git a/src/COLLOID/atom_vec_colloid.h b/src/COLLOID/atom_vec_colloid.h index c31288e439..3d8782f51f 100644 --- a/src/COLLOID/atom_vec_colloid.h +++ b/src/COLLOID/atom_vec_colloid.h @@ -43,7 +43,6 @@ class AtomVecColloid : public AtomVec { int unpack_restart(double *); void create_atom(int, double *); void data_atom(double *, int, char **); - int data_atom_hybrid(int, char **); void data_vel(int, char **); int data_vel_hybrid(int, char **); double memory_usage(); diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index f373a38eb3..1f750e088d 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -770,13 +770,6 @@ int AtomVecDipole::data_atom_hybrid(int nlocal, char **values) mu[nlocal][1] = atof(values[2]); mu[nlocal][2] = atof(values[3]); - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - omega[nlocal][0] = 0.0; - omega[nlocal][1] = 0.0; - omega[nlocal][2] = 0.0; - return 4; } diff --git a/src/GRANULAR/atom_vec_granular.cpp b/src/GRANULAR/atom_vec_granular.cpp index 28d23a2af4..4a3ea752b6 100644 --- a/src/GRANULAR/atom_vec_granular.cpp +++ b/src/GRANULAR/atom_vec_granular.cpp @@ -737,13 +737,6 @@ int AtomVecGranular::data_atom_hybrid(int nlocal, char **values) rmass[nlocal] = 4.0*PI/3.0 * radius[nlocal]*radius[nlocal]*radius[nlocal] * density[nlocal]; - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - omega[nlocal][0] = 0.0; - omega[nlocal][1] = 0.0; - omega[nlocal][2] = 0.0; - return 2; } diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 1b5c182326..afc22770b9 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -754,9 +754,6 @@ int AtomVecAngle::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = atoi(values[0]); - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index a63fd1b426..73175e4baf 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -697,9 +697,6 @@ int AtomVecBond::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = atoi(values[0]); - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; num_bond[nlocal] = 0; return 1; diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index 5e6db03d1f..c1ef437079 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -904,9 +904,6 @@ int AtomVecFull::data_atom_hybrid(int nlocal, char **values) molecule[nlocal] = atoi(values[1]); q[nlocal] = atof(values[3]); - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; num_bond[nlocal] = 0; num_angle[nlocal] = 0; num_dihedral[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 50c3cab365..f329f8b366 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -885,9 +885,6 @@ int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = atoi(values[0]); - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; num_bond[nlocal] = 0; num_angle[nlocal] = 0; num_dihedral[nlocal] = 0; diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index b58742e25f..2d97a9b4d6 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -727,10 +727,6 @@ int AtomVecPeri::data_atom_hybrid(int nlocal, char **values) rmass[nlocal] = density[nlocal]; if (rmass[nlocal] <= 0.0) error->one("Invalid mass value"); - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - s0[nlocal] = DBL_MAX; x0[nlocal][0] = x[nlocal][0]; x0[nlocal][1] = x[nlocal][1]; diff --git a/src/atom_vec.h b/src/atom_vec.h index ef6a865aff..66b30aab29 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -74,7 +74,7 @@ class AtomVec : protected Pointers { virtual void create_atom(int, double *) = 0; virtual void data_atom(double *, int, char **) = 0; - virtual int data_atom_hybrid(int, char **) = 0; + virtual int data_atom_hybrid(int, char **) {return 0;} virtual void data_vel(int, char **); virtual int data_vel_hybrid(int, char **) {return 0;} diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 6b8f30c792..c3303888b7 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -560,20 +560,6 @@ void AtomVecAtomic::data_atom(double *coord, int imagetmp, char **values) atom->nlocal++; } -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecAtomic::data_atom_hybrid(int nlocal, char **values) -{ - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - - return 0; -} - /* ---------------------------------------------------------------------- return # of bytes of allocated memory ------------------------------------------------------------------------- */ diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 43e5f4c7ee..e15e28d293 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -41,7 +41,6 @@ class AtomVecAtomic : public AtomVec { int unpack_restart(double *); void create_atom(int, double *); void data_atom(double *, int, char **); - int data_atom_hybrid(int, char **); double memory_usage(); private: diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 0227def358..9c09609492 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -610,10 +610,6 @@ int AtomVecCharge::data_atom_hybrid(int nlocal, char **values) { q[nlocal] = atof(values[0]); - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - return 1; } diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index daa783fa46..606f36773f 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -715,6 +715,20 @@ void AtomVecHybrid::data_atom(double *coord, int imagetmp, char **values) image[nlocal] = imagetmp; mask[nlocal] = 1; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + if (atom->omega_flag) { + omega[nlocal][0]; + omega[nlocal][1]; + omega[nlocal][2]; + } + if (atom->angmom_flag) { + angmom[nlocal][0]; + angmom[nlocal][1]; + angmom[nlocal][2]; + } + // each sub-style parses sub-style specific values int m = 5;