Syntax:
-fix ID group-ID style keyword values ... +fix ID group-ID style face args ... keyword value ...
xlo, xhi, ylo, yhi, zlo, zhi values = coord epsilon sigma cutoff - coord = position of wall (distance units) +args = coord epsilon sigma cutoff + coord = position of wall = EDGE or constant or variable + EDGE = current lo or hi edge of simulation box + constant = number like 0.0 or -30.0 (distance units) + variable = equal-style variable like v_x or v_wiggle epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) sigma = size factor for wall-particle interaction (distance units) - cutoff = distance from wall at which wall-particle interaction is cut off (distance units) - vel value = v - v = velocity of wall in perpendicular direction (velocity units) - wiggle/sin values = amplitude period - amplitude = size of oscillation (distance units) - period = time of oscillation (time units) - wiggle/cos values = amplitude period - amplitude = size of oscillation (distance units) - period = time of oscillation (time units) - units value = lattice or box - lattice = the wall is defined in lattice units - box = the wall is defined in simulation box units + cutoff = distance from wall at which wall-particle interaction is cut off (distance units) ++
units value = lattice or box + lattice = the wall position is defined in lattice units + box = the wall position is defined in simulation box units
Examples:
-fix wallhi all wall/lj93 xhi 10.0 1.0 1.0 2.5 -fix wallhi all wall/lj126 xhi 23.2 1.0 1.0 2.5 vel 1.0 units box +-fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box +fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5 +fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5 fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858Description: @@ -85,6 +86,27 @@ particle and wall no longer interact. The energy of the wall potential is shifted so that the wall-particle interaction energy is 0.0 at the cutoff distance.
+Up to 6 walls or faces can be specified in a single command: xlo, +xhi, ylo, yhi, zlo, zhi. A lo face interacts with +particles near the lower side of the simulation box in that dimension. +A hi face interacts with particles near the upper side of the +simulation box in that dimension. +
+The position of each wall can be specified in one of 3 ways: as the +EDGE of the simulation box, as a constant value, or as a variable. If +EDGE is used, then the corresponding boundary of the current +simulation box is used. If a numeric constant is specified then the +wall is placed at that position in the appropriate dimension (x, y, or +z). In both the EDGE and constant cases, the wall will never move. +If the wall position is a variable, it should be specified as v_name, +where name is an equal-style variable name. In this +case the variable is evaluated each timestep and the result becomes +the current position of the reflecting wall. Equal-style variables +can specify formulas with various mathematical functions, and include +thermo_style command keywords for the simulation +box parameters and timestep and elapsed time. Thus it is easy to +specify a time-dependent wall position. See examples below. +
For the wall/lj93 and wall/lj126 styles, epsilon and sigma are the usual Lennard-Jones parameters, which determine the strength and size of the particle as it interacts with the wall. Epsilon has @@ -129,56 +151,55 @@ potential and does not blow up as r -> 0, but you must use a large enough epsilon that particles always reamin on the correct side of the wall (r > 0).
-If the vel keyword is specified, the position of all walls will move -during the simulation in a perpendicular direction, based on their -initial coord position, the specified velocity vel, and the time -elapsed since the fix was specified. A positive velocity means each -wall moves inward, towards the center of the box. I.e. an xlo wall -will move in the +x direction and an xhi wall will move in the -x -direction. A negative velocity means each wall moves outward, away -from the center of the box. If you want different walls to move with -different velocities, then you need to use multiple fix wall commands. -
-If the wiggle/sin keyword is specified, the position of all walls -will oscillate sinusoidally during the simulation in the perpendicular -direction, according to the equation: -
-position = coord + A sin(omega*delta) --If the wiggle/cos keyword is specified, the position of all walls -will oscillate sinusoidally during the simulation in the perpendicular -direction, according to the equation: -
-position = coord + A (1 - cos(omega*delta)) --In both cases, coord is the specified initial position of the wall, -A is the amplitude, omega is 2 PI / period, and delta is the -time elapsed since the fix was specified. A positive amplitude means -each wall initially moves inward, towards the center of the box. -I.e. an xlo wall will move initially in the +x direction and an -xhi wall will move initially in the -x direction. A negative -velocity means each wall moves initially outward, away from the center -of the box. Note that the wiggle/sin option oscillates with -amplitude A around the pos0 position and the velocity of the wall is -a maximum at time 0. By contrast, for the wiggle/cos option the -wall moves up to 2A away from pos0 in one direction and the velocity -of the wall is 0 at time 0. If you want different walls to oscillate -with different amplitudes or periods, then you need to use multiple -fix wall commands. -
The units keyword determines the meaning of the distance units used -to define the position of the wall and its velocity and wiggle -amplitude. A box value selects standard distance units as defined -by the units command, e.g. Angstroms for units = real or -metal. A lattice value means the distance units are in lattice -spacings. The lattice command must have been -previously used to define the lattice spacing. Note that with the -lattice option, the wall's position is specified in lattice -spacings, the wall's velocity is specified in lattice spacings per -time, and the wall's oscillation amplitude is specified in lattice -spacings. Each of these 3 quantities may be dependent on the x,y,z -dimension, since the lattice spacings can be different in x,y,z. +to define a wall position, but only when a numeric constant is used. +It is not relevant when EDGE or a variable is used to specify a face +position.
+A box value selects standard distance units as defined by the +units command, e.g. Angstroms for units = real or metal. +A lattice value means the distance units are in lattice spacings. +The lattice command must have been previously used to +define the lattice spacings. +
+
+ +Here are examples of variable definitions that move the wall position +in a time-dependent fashion using equal-style +variables. +
+variable ramp equal ramp(0,10) +fix 1 all wall xlo v_ramp 1.0 1.0 2.5 ++variable linear equal vlinear(0,20) +fix 1 all wall xlo v_linear 1.0 1.0 2.5 ++variable wiggle equal swiggle(0.0,5.0,3.0) +fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 ++variable wiggle equal cwiggle(0.0,5.0,3.0) +fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 ++The ramp(lo,hi) function adjusts the wall position linearly from lo to +hi over the course of a run. The linear(c0,velocity) function does +something similar using the equation position = c0 + velocity*delta, +where delta is the elapsed time. +
+The swiggle(c0,A,period) function causes the wall position to +oscillate sinusoidally according to this equation, where omega = 2 PI +/ period: +
+position = c0 + A sin(omega*delta) ++The cwiggle(c0,A,period) function causes the wall position to +oscillate sinusoidally according to this equation, which will have an +initial wall velocity of 0.0, and thus may impose a gentler +perturbation on the particles: +
+position = c0 + A (1 - cos(omega*delta)) ++
+Restart, fix_modify, output, run start/stop, minimize info:
No information about this fix is written to binary restart diff --git a/doc/fix_wall.txt b/doc/fix_wall.txt index 8bd6a118bf..0960c14bbb 100644 --- a/doc/fix_wall.txt +++ b/doc/fix_wall.txt @@ -13,34 +13,32 @@ fix wall/harmonic command :h3 [Syntax:] -fix ID group-ID style keyword values ... :pre +fix ID group-ID style face args ... keyword value ... :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l style = {wall/lj93} or {wall/lj126} or {wall/colloid} or {wall/harmonic} :l -one or more keyword/value pairs may be appended :l -keyword = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} or {vel} or {wiggle/sin} or {wiggle/cos} or {units} :l - {xlo}, {xhi}, {ylo}, {yhi}, {zlo}, {zhi} values = coord epsilon sigma cutoff - coord = position of wall (distance units) +one or more face/arg pairs may be appended :l +face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l + args = coord epsilon sigma cutoff + coord = position of wall = EDGE or constant or variable + EDGE = current lo or hi edge of simulation box + constant = number like 0.0 or -30.0 (distance units) + variable = "equal-style variable"_variable.html like v_x or v_wiggle epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) sigma = size factor for wall-particle interaction (distance units) - cutoff = distance from wall at which wall-particle interaction is cut off (distance units) - {vel} value = v - v = velocity of wall in perpendicular direction (velocity units) - {wiggle/sin} values = amplitude period - amplitude = size of oscillation (distance units) - period = time of oscillation (time units) - {wiggle/cos} values = amplitude period - amplitude = size of oscillation (distance units) - period = time of oscillation (time units) + cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre +zero or more keyword/value pairs may be appended :l +keyword = {units} :l {units} value = {lattice} or {box} - lattice = the wall is defined in lattice units - box = the wall is defined in simulation box units :pre + {lattice} = the wall position is defined in lattice units + {box} = the wall position is defined in simulation box units :pre :ule [Examples:] -fix wallhi all wall/lj93 xhi 10.0 1.0 1.0 2.5 -fix wallhi all wall/lj126 xhi 23.2 1.0 1.0 2.5 vel 1.0 units box +fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box +fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5 +fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5 fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 :pre [Description:] @@ -74,6 +72,27 @@ particle and wall no longer interact. The energy of the wall potential is shifted so that the wall-particle interaction energy is 0.0 at the cutoff distance. +Up to 6 walls or faces can be specified in a single command: {xlo}, +{xhi}, {ylo}, {yhi}, {zlo}, {zhi}. A {lo} face interacts with +particles near the lower side of the simulation box in that dimension. +A {hi} face interacts with particles near the upper side of the +simulation box in that dimension. + +The position of each wall can be specified in one of 3 ways: as the +EDGE of the simulation box, as a constant value, or as a variable. If +EDGE is used, then the corresponding boundary of the current +simulation box is used. If a numeric constant is specified then the +wall is placed at that position in the appropriate dimension (x, y, or +z). In both the EDGE and constant cases, the wall will never move. +If the wall position is a variable, it should be specified as v_name, +where name is an "equal-style variable"_variable.html name. In this +case the variable is evaluated each timestep and the result becomes +the current position of the reflecting wall. Equal-style variables +can specify formulas with various mathematical functions, and include +"thermo_style"_thermo_style.html command keywords for the simulation +box parameters and timestep and elapsed time. Thus it is easy to +specify a time-dependent wall position. See examples below. + For the {wall/lj93} and {wall/lj126} styles, {epsilon} and {sigma} are the usual Lennard-Jones parameters, which determine the strength and size of the particle as it interacts with the wall. Epsilon has @@ -118,55 +137,54 @@ potential and does not blow up as r -> 0, but you must use a large enough {epsilon} that particles always reamin on the correct side of the wall (r > 0). -If the {vel} keyword is specified, the position of all walls will move -during the simulation in a perpendicular direction, based on their -initial {coord} position, the specified velocity {vel}, and the time -elapsed since the fix was specified. A positive velocity means each -wall moves inward, towards the center of the box. I.e. an {xlo} wall -will move in the +x direction and an {xhi} wall will move in the -x -direction. A negative velocity means each wall moves outward, away -from the center of the box. If you want different walls to move with -different velocities, then you need to use multiple fix wall commands. - -If the {wiggle/sin} keyword is specified, the position of all walls -will oscillate sinusoidally during the simulation in the perpendicular -direction, according to the equation: - -position = coord + A sin(omega*delta) :pre - -If the {wiggle/cos} keyword is specified, the position of all walls -will oscillate sinusoidally during the simulation in the perpendicular -direction, according to the equation: - -position = coord + A (1 - cos(omega*delta)) :pre - -In both cases, {coord} is the specified initial position of the wall, -{A} is the {amplitude}, {omega} is 2 PI / {period}, and {delta} is the -time elapsed since the fix was specified. A positive amplitude means -each wall initially moves inward, towards the center of the box. -I.e. an {xlo} wall will move initially in the +x direction and an -{xhi} wall will move initially in the -x direction. A negative -velocity means each wall moves initially outward, away from the center -of the box. Note that the {wiggle/sin} option oscillates with -amplitude {A} around the pos0 position and the velocity of the wall is -a maximum at time 0. By contrast, for the {wiggle/cos} option the -wall moves up to {2A} away from pos0 in one direction and the velocity -of the wall is 0 at time 0. If you want different walls to oscillate -with different amplitudes or periods, then you need to use multiple -fix wall commands. - The {units} keyword determines the meaning of the distance units used -to define the position of the wall and its velocity and wiggle -amplitude. A {box} value selects standard distance units as defined -by the "units"_units.html command, e.g. Angstroms for units = real or -metal. A {lattice} value means the distance units are in lattice -spacings. The "lattice"_lattice.html command must have been -previously used to define the lattice spacing. Note that with the -{lattice} option, the wall's position is specified in lattice -spacings, the wall's velocity is specified in lattice spacings per -time, and the wall's oscillation amplitude is specified in lattice -spacings. Each of these 3 quantities may be dependent on the x,y,z -dimension, since the lattice spacings can be different in x,y,z. +to define a wall position, but only when a numeric constant is used. +It is not relevant when EDGE or a variable is used to specify a face +position. + +A {box} value selects standard distance units as defined by the +"units"_units.html command, e.g. Angstroms for units = real or metal. +A {lattice} value means the distance units are in lattice spacings. +The "lattice"_lattice.html command must have been previously used to +define the lattice spacings. + +:line + +Here are examples of variable definitions that move the wall position +in a time-dependent fashion using equal-style +"variables"_variable.html. + +variable ramp equal ramp(0,10) +fix 1 all wall xlo v_ramp 1.0 1.0 2.5 :pre + +variable linear equal vlinear(0,20) +fix 1 all wall xlo v_linear 1.0 1.0 2.5 :pre + +variable wiggle equal swiggle(0.0,5.0,3.0) +fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 :pre + +variable wiggle equal cwiggle(0.0,5.0,3.0) +fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 :pre + +The ramp(lo,hi) function adjusts the wall position linearly from lo to +hi over the course of a run. The linear(c0,velocity) function does +something similar using the equation position = c0 + velocity*delta, +where delta is the elapsed time. + +The swiggle(c0,A,period) function causes the wall position to +oscillate sinusoidally according to this equation, where omega = 2 PI +/ period: + +position = c0 + A sin(omega*delta) :pre + +The cwiggle(c0,A,period) function causes the wall position to +oscillate sinusoidally according to this equation, which will have an +initial wall velocity of 0.0, and thus may impose a gentler +perturbation on the particles: + +position = c0 + A (1 - cos(omega*delta)) :pre + +:line [Restart, fix_modify, output, run start/stop, minimize info:] diff --git a/doc/fix_wall_reflect.html b/doc/fix_wall_reflect.html index f146402b3a..02775a9f1e 100644 --- a/doc/fix_wall_reflect.html +++ b/doc/fix_wall_reflect.html @@ -32,13 +32,13 @@ constant = number like 50.0 or 100.3 (distance units) variable = equal-style variable like v_x or v_wiggle
units value = lattice or box - lattice = the geometry is defined in lattice units - box = the geometry is defined in simulation box units + lattice = the wall position is defined in lattice units + box = the wall position is defined in simulation box units@@ -68,17 +68,17 @@ velocity-Verlet integration without reflective walls.
Up to 6 walls or faces can be specified in a single command: xlo, xhi, ylo, yhi, zlo, zhi. A lo face reflects particles -that move to a coordinate less than the face position, back in the +that move to a coordinate less than the wall position, back in the hi direction. A hi face reflects particles that move to a -coordinate higher than the face position, back in the lo direction. +coordinate higher than the wall position, back in the lo direction.
-The position of each face can be specified in one of 3 ways: as the +
The position of each wall can be specified in one of 3 ways: as the EDGE of the simulation box, as a constant value, or as a variable. If EDGE is used, then the corresponding boundary of the current simulation box is used. If a numeric constant is specified then the wall is placed at that position in the appropriate dimension (x, y, or z). In both the EDGE and constant cases, the wall will never move. -If the face position is a variable, it should be specified as v_name, +If the wall position is a variable, it should be specified as v_name, where name is an equal-style variable name. In this case the variable is evaluated each timestep and the result becomes the current position of the reflecting wall. Equal-style variables @@ -88,7 +88,7 @@ box parameters and timestep and elapsed time. Thus it is easy to specify a time-dependent wall position.
The units keyword determines the meaning of the distance units used -to define a face position, but only when a numeric constant is used. +to define a wall position, but only when a numeric constant is used. It is not relevant when EDGE or a variable is used to specify a face position.
@@ -100,6 +100,42 @@ define the lattice spacings.Here are examples of variable definitions that move the wall position +in a time-dependent fashion using equal-style +variables. +
+variable ramp equal ramp(0,10) +fix 1 all wall xlo v_ramp 1.0 1.0 2.5 ++
variable linear equal vlinear(0,20) +fix 1 all wall xlo v_linear 1.0 1.0 2.5 ++
variable wiggle equal swiggle(0.0,5.0,3.0) +fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 ++
variable wiggle equal cwiggle(0.0,5.0,3.0) +fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 ++
The ramp(lo,hi) function adjusts the wall position linearly from lo to +hi over the course of a run. The linear(c0,velocity) function does +something similar using the equation position = c0 + velocity*delta, +where delta is the elapsed time. +
+The swiggle(c0,A,period) function causes the wall position to +oscillate sinusoidally according to this equation, where omega = 2 PI +/ period: +
+position = c0 + A sin(omega*delta) ++
The cwiggle(c0,A,period) function causes the wall position to +oscillate sinusoidally according to this equation, which will have an +initial wall velocity of 0.0, and thus may impose a gentler +perturbation on the particles: +
+position = c0 + A (1 - cos(omega*delta)) ++
Restart, fix_modify, output, run start/stop, minimize info:
No information about this fix is written to binary restart
diff --git a/doc/fix_wall_reflect.txt b/doc/fix_wall_reflect.txt
index e58e17ec1b..05e6faf907 100644
--- a/doc/fix_wall_reflect.txt
+++ b/doc/fix_wall_reflect.txt
@@ -24,11 +24,11 @@ face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l
EDGE = current hi edge of simulation box
constant = number like 50.0 or 100.3 (distance units)
variable = "equal-style variable"_variable.html like v_x or v_wiggle :pre
-zero or more keyword/avlue pairs may be appended :l
+zero or more keyword/value pairs may be appended :l
keyword = {units} :l
{units} value = {lattice} or {box}
- {lattice} = the geometry is defined in lattice units
- {box} = the geometry is defined in simulation box units :pre
+ {lattice} = the wall position is defined in lattice units
+ {box} = the wall position is defined in simulation box units :pre
:ule
[Examples:]
@@ -57,17 +57,17 @@ velocity-Verlet integration without reflective walls.
Up to 6 walls or faces can be specified in a single command: {xlo},
{xhi}, {ylo}, {yhi}, {zlo}, {zhi}. A {lo} face reflects particles
-that move to a coordinate less than the face position, back in the
+that move to a coordinate less than the wall position, back in the
{hi} direction. A {hi} face reflects particles that move to a
-coordinate higher than the face position, back in the {lo} direction.
+coordinate higher than the wall position, back in the {lo} direction.
-The position of each face can be specified in one of 3 ways: as the
+The position of each wall can be specified in one of 3 ways: as the
EDGE of the simulation box, as a constant value, or as a variable. If
EDGE is used, then the corresponding boundary of the current
simulation box is used. If a numeric constant is specified then the
wall is placed at that position in the appropriate dimension (x, y, or
z). In both the EDGE and constant cases, the wall will never move.
-If the face position is a variable, it should be specified as v_name,
+If the wall position is a variable, it should be specified as v_name,
where name is an "equal-style variable"_variable.html name. In this
case the variable is evaluated each timestep and the result becomes
the current position of the reflecting wall. Equal-style variables
@@ -77,7 +77,7 @@ box parameters and timestep and elapsed time. Thus it is easy to
specify a time-dependent wall position.
The {units} keyword determines the meaning of the distance units used
-to define a face position, but only when a numeric constant is used.
+to define a wall position, but only when a numeric constant is used.
It is not relevant when EDGE or a variable is used to specify a face
position.
@@ -89,6 +89,42 @@ define the lattice spacings.
:line
+Here are examples of variable definitions that move the wall position
+in a time-dependent fashion using equal-style
+"variables"_variable.html.
+
+variable ramp equal ramp(0,10)
+fix 1 all wall xlo v_ramp 1.0 1.0 2.5 :pre
+
+variable linear equal vlinear(0,20)
+fix 1 all wall xlo v_linear 1.0 1.0 2.5 :pre
+
+variable wiggle equal swiggle(0.0,5.0,3.0)
+fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 :pre
+
+variable wiggle equal cwiggle(0.0,5.0,3.0)
+fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 :pre
+
+The ramp(lo,hi) function adjusts the wall position linearly from lo to
+hi over the course of a run. The linear(c0,velocity) function does
+something similar using the equation position = c0 + velocity*delta,
+where delta is the elapsed time.
+
+The swiggle(c0,A,period) function causes the wall position to
+oscillate sinusoidally according to this equation, where omega = 2 PI
+/ period:
+
+position = c0 + A sin(omega*delta) :pre
+
+The cwiggle(c0,A,period) function causes the wall position to
+oscillate sinusoidally according to this equation, which will have an
+initial wall velocity of 0.0, and thus may impose a gentler
+perturbation on the particles:
+
+position = c0 + A (1 - cos(omega*delta)) :pre
+
+:line
+
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
diff --git a/doc/variable.html b/doc/variable.html
index 18d880fadd..94dc5dc50f 100644
--- a/doc/variable.html
+++ b/doc/variable.html
@@ -41,12 +41,14 @@
string arg = one string
equal or atom args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
numbers = 0.0, 100, -5.4, 2.8e-4, etc
+ constants = PI
thermo keywords = vol, ke, press, etc from thermo_style
math operators = (), -x, x+y, x-y, x*y, x/y, x^y,
x==y, x!=y, x
| Number | 0.2, 100, 1.0e20, -15.4, etc |
| Constant | PI |
| Thermo keywords | vol, pe, ebond, etc |
| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, x |
| Math functions | sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(lo,hi,seed), normal(mu,sigma,seed), ceil(x), floor(x), round(x) |
| Math functions | sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), vlinear(x,y), swiggle(x,y,z), cwiggle(x,y,z) |
| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), inertia(ID,dimdim), omega(ID,dim) |
| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) |
| Special functions | ramp(x,y), stagger(x,y), logfreq(x,y,z), sum(x), min(x), max(x), ave(x), trap(x) |
| Special functions | sum(x), min(x), max(x), ave(x), trap(x) |
| Atom values | mass[i], type[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i] |
| Atom vectors | mass, type, x, y, z, vx, vy, vz, fx, fy, fz |
| Compute references | c_ID, c_ID[i], c_ID[i][j] |