src/USER-MISC · 75a39680392099ecfcdc300c961ae904ca8da09c · multiscale / lammps

multiple small tweaks to compute entropy/atom

Axel Kohlmeyer authored 6 years ago

- improve error detection and messages
- avoid sigma/cutoff to be zero (and thus division by zero)
- move new/delete of temporary storage outside of loop

75a39680

History

75a39680 6 years ago

History

Name	Last commit	Last update
..
Install.sh
README
angle_cosine_shift.cpp
angle_cosine_shift.h
angle_cosine_shift_exp.cpp
angle_cosine_shift_exp.h
angle_dipole.cpp
angle_dipole.h
angle_fourier.cpp
angle_fourier.h
angle_fourier_simple.cpp
angle_fourier_simple.h
angle_quartic.cpp
angle_quartic.h
bond_harmonic_shift.cpp
bond_harmonic_shift.h
bond_harmonic_shift_cut.cpp
bond_harmonic_shift_cut.h
compute_ackland_atom.cpp
compute_ackland_atom.h
compute_basal_atom.cpp
compute_basal_atom.h
compute_cnp_atom.cpp
compute_cnp_atom.h
compute_entropy_atom.cpp
compute_entropy_atom.h
compute_pressure_grem.cpp
compute_pressure_grem.h
compute_temp_rotate.cpp
compute_temp_rotate.h
dihedral_cosine_shift_exp.cpp
dihedral_cosine_shift_exp.h
dihedral_fourier.cpp
dihedral_fourier.h
dihedral_nharmonic.cpp
dihedral_nharmonic.h
dihedral_quadratic.cpp
dihedral_quadratic.h
dihedral_spherical.cpp
dihedral_spherical.h
dihedral_table.cpp
dihedral_table.h
dihedral_table_cut.cpp
dihedral_table_cut.h
fix_addtorque.cpp
fix_addtorque.h
fix_ave_correlate_long.cpp
fix_ave_correlate_long.h
fix_bond_react.cpp
fix_bond_react.h
fix_filter_corotate.cpp
fix_filter_corotate.h
fix_flow_gauss.cpp
fix_flow_gauss.h
fix_gle.cpp
fix_gle.h
fix_grem.cpp
fix_grem.h
fix_imd.cpp
fix_imd.h
fix_ipi.cpp
fix_ipi.h
fix_nvk.cpp
fix_nvk.h
fix_pimd.cpp
fix_pimd.h
fix_rhok.cpp
fix_rhok.h
fix_smd.cpp
fix_smd.h
fix_srp.cpp
fix_srp.h
fix_ti_spring.cpp
fix_ti_spring.h
fix_ttm_mod.cpp
fix_ttm_mod.h
fix_wall_ees.cpp
fix_wall_ees.h
fix_wall_region_ees.cpp
fix_wall_region_ees.h
improper_cossq.cpp
improper_cossq.h
improper_distance.cpp
improper_distance.h
improper_fourier.cpp
improper_fourier.h
improper_ring.cpp
improper_ring.h
pair_agni.cpp
pair_agni.h
pair_buck_mdf.cpp
pair_buck_mdf.h
pair_cdeam.cpp
pair_cdeam.h
pair_coul_diel.cpp
pair_coul_diel.h
pair_coul_shield.cpp
pair_coul_shield.h
pair_edip.cpp
pair_edip.h

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