Commit 86519ce2 authored by PabloPiaggi's avatar PabloPiaggi
Browse files

Rename compute to entropy/atom

parent b2e6863d

doc/src/Section_commands.txt

+1 −1
Original line number Diff line number Diff line
@@ -851,6 +851,7 @@ package"_Section_start.html#start_3. 
"dpd"_compute_dpd.html,

"dpd/atom"_compute_dpd_atom.html,

"edpd/temp/atom"_compute_edpd_temp_atom.html,

"entropy/atom"_compute_entropy_atom.html,

"fep"_compute_fep.html,

"force/tally"_compute_tally.html,

"heat/flux/tally"_compute_tally.html,
@@ -861,7 +862,6 @@ package"_Section_start.html#start_3. 
"meso/t/atom"_compute_meso_t_atom.html,

"pe/tally"_compute_tally.html,

"pe/mol/tally"_compute_tally.html,

"pentropy/atom"_compute_pentropy_atom.html,

"pressure/uef"_compute_pressure_uef.html,

"saed"_compute_saed.html,

"smd/contact/radius"_compute_smd_contact_radius.html,

doc/src/compute_pentropy_atom.txt→doc/src/compute_entropy_atom.txt

+13 −9
Original line number Diff line number Diff line
@@ -6,14 +6,14 @@ 


:line



compute pentropy/atom command :h3

compute entropy/atom command :h3



[Syntax:]



compute ID group-ID pentropy/atom sigma cutoff keyword value ... :pre

compute ID group-ID entropy/atom sigma cutoff keyword value ... :pre



ID, group-ID are documented in "compute"_compute.html command :l

pentropy/atom = style name of this compute command :l

entropy/atom = style name of this compute command :l

sigma = width of gaussians used in the g(r) smoothening :l

cutoff = cutoff for the g(r) calculation :l

one or more keyword/value pairs may be appended :l
@@ -27,9 +27,9 @@ keyword = {avg} or {local} 


[Examples:]



compute 1 all pentropy/atom 0.25 5.

compute 1 all pentropy/atom 0.25 5. avg yes 5.

compute 1 all pentropy/atom 0.125 7.3 avg yes 5.1 local yes :pre

compute 1 all entropy/atom 0.25 5.

compute 1 all entropy/atom 0.25 5. avg yes 5.

compute 1 all entropy/atom 0.125 7.3 avg yes 5.1 local yes :pre



[Description:]
@@ -87,11 +87,11 @@ inhomogeneus systems such as those that have surfaces. 
Here are typical input parameters for fcc aluminum (lattice 

constant 4.05 Angstroms),



compute 1 all pentropy/atom 0.25 5.7 avg yes 3.7 :pre

compute 1 all entropy/atom 0.25 5.7 avg yes 3.7 :pre



and for bcc sodium (lattice constant 4.23 Angstroms),



compute 1 all pentropy/atom 0.25 7.3 avg yes 5.1 :pre

compute 1 all entropy/atom 0.25 7.3 avg yes 5.1 :pre





[Output info:]
@@ -106,7 +106,11 @@ The pair entropy values have units of the Boltzmann constant. They are 
always negative, and lower values (lower entropy) correspond to more

ordered environments.



[Restrictions:] none

[Restrictions:]



This compute is part of the USER-MISC package.  It is only enabled if

LAMMPS was built with that package.  See the "Making

LAMMPS"_Section_start.html#start_3 section for more info.



[Related commands:]

doc/src/computes.txt

+1 −1
Original line number Diff line number Diff line
@@ -31,6 +31,7 @@ Computes :h1 
   compute_dpd

   compute_dpd_atom

   compute_edpd_temp_atom

   compute_entropy_atom

   compute_erotate_asphere

   compute_erotate_rigid

   compute_erotate_sphere
@@ -63,7 +64,6 @@ Computes :h1 
   compute_pair_local

   compute_pe

   compute_pe_atom

   compute_pentropy_atom

   compute_plasticity_atom

   compute_pressure

   compute_pressure_uef

doc/src/lammps.book

+1 −1
Original line number Diff line number Diff line
@@ -315,6 +315,7 @@ compute_displace_atom.html 
compute_dpd.html

compute_dpd_atom.html

compute_edpd_temp_atom.html

compute_entropy_atom.html

compute_erotate_asphere.html

compute_erotate_rigid.html

compute_erotate_sphere.html
@@ -347,7 +348,6 @@ compute_pair.html 
compute_pair_local.html

compute_pe.html

compute_pe_atom.html

compute_pentropy_atom.html

compute_plasticity_atom.html

compute_pressure.html

compute_pressure_uef.html

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