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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2777 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2009-04-28 19:50:15 +00:00
parent 1904459e45
commit 8515f83a1c
2 changed files with 25 additions and 4 deletions
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14
doc/variable.html
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@ -34,7 +34,10 @@
ceil(x), floor(x), round(x)
group functions = count(group), mass(group), charge(group),
xcm(group,dim), vcm(group,dim), fcm(group,dim),
bound(group,xmin), gyration(group)
bound(group,xmin), gyration(group), ke(group)
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)
atom value = mass[N], x[N], y[N], z[N],
vx[N], vy[N], vz[N], fx[N], fy[N], fz[N]
atom vector = mass[], x[], y[], z[],
@ -245,7 +248,8 @@ references, fix references, and references to other variables.
<TR><TD >Number</TD><TD > 0.2, 100, 1.0e20, -15.4, etc</TD></TR>
<TR><TD >Thermo keywords</TD><TD > vol, pe, ebond, etc</TD></TR>
<TR><TD >Math operations</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, 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)</TD></TR>
<TR><TD >Group functions</TD><TD > count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID)</TD></TR>
<TR><TD >Group functions</TD><TD > count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID)</TD></TR>
<TR><TD >Region functions</TD><TD > 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)</TD></TR>
<TR><TD >Atom values</TD><TD > mass[N], x[N], y[N], z[N], vx[N], vy[N], vz[N], fx[N], fy[N], fz[N]</TD></TR>
<TR><TD >Atom vectors</TD><TD > mass[], x[], y[], z[], vx[], vy[], vz[], fx[], fy[], fz[]</TD></TR>
<TR><TD >Compute references</TD><TD > c_ID, c_ID[2], c_ID[N], c_ID[N][2], c_ID[], c_ID[][2]</TD></TR>
@ -302,6 +306,12 @@ coordinate for all atoms in the group. Gyration() computes the
radius-of-gyration of the group of atoms. See the <A HREF = "fix_gyration.html">fix
gyration</A> command for a definition of the formula.
</P>
<P>Region functions are exactly the same as group functions with an
extra argument which is the region ID. The function is computed
for all atoms that are in both the group and the region. If the
group is "all", then the only criteria for atom inclusion is
that it be in the region.
</P>
<P>Atom values take a single integer argument from 1-N, which is the
desired atom-ID, e.g. x[243]., which means use the x coordinate of
the atom with ID=243.

15
doc/variable.txt
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@ -29,7 +29,10 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {eq
ceil(x), floor(x), round(x)
group functions = count(group), mass(group), charge(group),
xcm(group,dim), vcm(group,dim), fcm(group,dim),
bound(group,xmin), gyration(group)
bound(group,xmin), gyration(group), ke(group)
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)
atom value = mass\[N\], x\[N\], y\[N\], z\[N\],
vx\[N\], vy\[N\], vz\[N\], fx\[N\], fy\[N\], fz\[N\]
atom vector = mass\[\], x\[\], y\[\], z\[\],
@ -239,7 +242,9 @@ Number: 0.2, 100, 1.0e20, -15.4, etc
Thermo keywords: vol, pe, ebond, etc
Math operations: (), -x, x+y, x-y, x*y, x/y, x^y, 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)
vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID)
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)
Atom values: mass\[N\], x\[N\], y\[N\], z\[N\], \
vx\[N\], vy\[N\], vz\[N\], fx\[N\], fy\[N\], fz\[N\]
Atom vectors: mass\[\], x\[\], y\[\], z\[\], \
@ -297,6 +302,12 @@ coordinate for all atoms in the group. Gyration() computes the
radius-of-gyration of the group of atoms. See the "fix
gyration"_fix_gyration.html command for a definition of the formula.
Region functions are exactly the same as group functions with an
extra argument which is the region ID. The function is computed
for all atoms that are in both the group and the region. If the
group is "all", then the only criteria for atom inclusion is
that it be in the region.
Atom values take a single integer argument from 1-N, which is the
desired atom-ID, e.g. x\[243\]., which means use the x coordinate of
the atom with ID=243.