diff --git a/doc/variable.html b/doc/variable.html index d45e260982..57ffbcd362 100644 --- a/doc/variable.html +++ b/doc/variable.html @@ -37,11 +37,11 @@ group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), bound(group,xmin), gyration(group), ke(group), - angmom(group,dim) + angmom(group,dim),inertia(group,dimdim),omega(group,dim) region functions = count(group,region), mass(group,region), charge(group,region), xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region), bound(group,xmin,region), gyration(group,region), ke(group,reigon), - angmom(group,dim,region) + angmom(group,dim,region), inertia(group,dimdim,region),omega(group,dim,region) atom value = mass[i], type[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i] atom vector = mass, type, x, y, z, vx, vy, vz, fx, fy, fz compute references = c_ID, c_ID[i], c_ID[i][j] @@ -254,8 +254,8 @@ references to other variables. Thermo keywords vol, pe, ebond, etc Math operators (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, xy, x>=y, x&&y, x||y Math functions sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), ceil(x), floor(x), round(x) -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) -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) +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) 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] @@ -326,17 +326,22 @@ to its argument.

Group functions take one or two arguments in a specific format. The first argument is the group-ID. The dim argument, if it exists, is x or y or z. The dir argument, if it exists, is xmin, -xmax, ymin, ymax, zmin, or zmax. The group function count() -is the number of atoms in the group. The group functions mass() and -charge() are the total mass and charge of the group. Xcm() and vcm() -return components of the position and velocity of the center of mass -of the group. Fcm() returns a component of the total force on the -group of atoms. Bound() returns the min/max of a particular -coordinate for all atoms in the group. Gyration() computes the -radius-of-gyration of the group of atoms. See the compute -gyration command for a definition of the -formula. Angmom() returns components of the angular momentum of the -group of atoms around its center of mass. +xmax, ymin, ymax, zmin, or zmax. The dimdim argument, if it +exists, is xx or yy or zz or xy or yz or xz. +

+

The group function count() is the number of atoms in the group. The +group functions mass() and charge() are the total mass and charge of +the group. Xcm() and vcm() return components of the position and +velocity of the center of mass of the group. Fcm() returns a +component of the total force on the group of atoms. Bound() returns +the min/max of a particular coordinate for all atoms in the group. +Gyration() computes the radius-of-gyration of the group of atoms. See +the compute gyration command for a definition +of the formula. Angmom() returns components of the angular momentum +of the group of atoms around its center of mass. Inertia() returns +one of 6 components of the inertia tensor of the group of atoms around +its center of mass. Omega() returns components of the angular +velocity of the group of atoms around its center of mass.

Region functions are exactly the same as group functions except they take an extra argument which is the region ID. The function is diff --git a/doc/variable.txt b/doc/variable.txt index 8505d06fb1..c5959b80e1 100644 --- a/doc/variable.txt +++ b/doc/variable.txt @@ -32,11 +32,11 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), bound(group,xmin), gyration(group), ke(group), - angmom(group,dim) + angmom(group,dim),inertia(group,dimdim),omega(group,dim) region functions = count(group,region), mass(group,region), charge(group,region), xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region), bound(group,xmin,region), gyration(group,region), ke(group,reigon), - angmom(group,dim,region) + angmom(group,dim,region), inertia(group,dimdim,region),omega(group,dim,region) atom value = mass\[i\], type\[i\], x\[i\], y\[i\], z\[i\], vx\[i\], vy\[i\], vz\[i\], fx\[i\], fy\[i\], fz\[i\] atom vector = mass, type, x, y, z, vx, vy, vz, fx, fy, fz compute references = c_ID, c_ID\[i\], c_ID\[i\]\[j\] @@ -249,11 +249,12 @@ Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, xy, x>= Math functions: sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), ceil(x), floor(x), round(x) 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) + 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) + angmom(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) 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 @@ -324,17 +325,22 @@ to its argument. Group functions take one or two arguments in a specific format. The first argument is the group-ID. The {dim} argument, if it exists, is {x} or {y} or {z}. The {dir} argument, if it exists, is {xmin}, -{xmax}, {ymin}, {ymax}, {zmin}, or {zmax}. The group function count() -is the number of atoms in the group. The group functions mass() and -charge() are the total mass and charge of the group. Xcm() and vcm() -return components of the position and velocity of the center of mass -of the group. Fcm() returns a component of the total force on the -group of atoms. Bound() returns the min/max of a particular -coordinate for all atoms in the group. Gyration() computes the -radius-of-gyration of the group of atoms. See the "compute -gyration"_compute_gyration.html command for a definition of the -formula. Angmom() returns components of the angular momentum of the -group of atoms around its center of mass. +{xmax}, {ymin}, {ymax}, {zmin}, or {zmax}. The {dimdim} argument, if it +exists, is {xx} or {yy} or {zz} or {xy} or {yz} or {xz}. + +The group function count() is the number of atoms in the group. The +group functions mass() and charge() are the total mass and charge of +the group. Xcm() and vcm() return components of the position and +velocity of the center of mass of the group. Fcm() returns a +component of the total force on the group of atoms. Bound() returns +the min/max of a particular coordinate for all atoms in the group. +Gyration() computes the radius-of-gyration of the group of atoms. See +the "compute gyration"_compute_gyration.html command for a definition +of the formula. Angmom() returns components of the angular momentum +of the group of atoms around its center of mass. Inertia() returns +one of 6 components of the inertia tensor of the group of atoms around +its center of mass. Omega() returns components of the angular +velocity of the group of atoms around its center of mass. Region functions are exactly the same as group functions except they take an extra argument which is the region ID. The function is