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sjplimp 2010-05-19 00:15:34 +00:00
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14
doc/variable.html
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@ -36,10 +36,12 @@
ceil(x), floor(x), round(x) ceil(x), floor(x), round(x)
group functions = count(group), mass(group), charge(group), group functions = count(group), mass(group), charge(group),
xcm(group,dim), vcm(group,dim), fcm(group,dim), xcm(group,dim), vcm(group,dim), fcm(group,dim),
bound(group,xmin), gyration(group), ke(group) bound(group,xmin), gyration(group), ke(group),
angmom(group,dim)
region functions = count(group,region), mass(group,region), charge(group,region), region functions = count(group,region), mass(group,region), charge(group,region),
xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region), xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
bound(group,xmin,region), gyration(group,region), ke(group,reigon) bound(group,xmin,region), gyration(group,region), ke(group,reigon),
angmom(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 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 atom vector = mass, type, x, y, z, vx, vy, vz, fx, fy, fz
compute references = c_ID, c_ID[i], c_ID[i][j] compute references = c_ID, c_ID[i], c_ID[i][j]
@ -252,8 +254,8 @@ references to other variables.
<TR><TD >Thermo keywords</TD><TD > vol, pe, ebond, etc</TD></TR> <TR><TD >Thermo keywords</TD><TD > vol, pe, ebond, etc</TD></TR>
<TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, x<y, x<=y, x>y, x>=y, x&&y, x||y</TD></TR> <TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, x<y, x<=y, x>y, x>=y, x&&y, x||y</TD></TR>
<TR><TD >Math functions</TD><TD > 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 >Math functions</TD><TD > 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), ke(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), angmom(ID,dim)</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 >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), angmom(ID,dim,IDR)</TD></TR>
<TR><TD >Atom values</TD><TD > mass[i], type[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i]</TD></TR> <TR><TD >Atom values</TD><TD > mass[i], type[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i]</TD></TR>
<TR><TD >Atom vectors</TD><TD > mass, type, x, y, z, vx, vy, vz, fx, fy, fz</TD></TR> <TR><TD >Atom vectors</TD><TD > mass, type, x, y, z, vx, vy, vz, fx, fy, fz</TD></TR>
<TR><TD >Compute references</TD><TD > c_ID, c_ID[i], c_ID[i][j]</TD></TR> <TR><TD >Compute references</TD><TD > c_ID, c_ID[i], c_ID[i][j]</TD></TR>
@ -332,7 +334,9 @@ of the group. Fcm() returns a component of the total force on the
group of atoms. Bound() returns the min/max of a particular group of atoms. Bound() returns the min/max of a particular
coordinate for all atoms in the group. Gyration() computes the coordinate for all atoms in the group. Gyration() computes the
radius-of-gyration of the group of atoms. See the <A HREF = "compute_gyration.html">compute radius-of-gyration of the group of atoms. See the <A HREF = "compute_gyration.html">compute
gyration</A> command for a definition of the formula. gyration</A> command for a definition of the
formula. Angmom() returns components of the angular momentum of the
group of atoms around its center of mass.
</P> </P>
<P>Region functions are exactly the same as group functions except they <P>Region functions are exactly the same as group functions except they
take an extra argument which is the region ID. The function is take an extra argument which is the region ID. The function is

19
doc/variable.txt
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@ -31,10 +31,12 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st
ceil(x), floor(x), round(x) ceil(x), floor(x), round(x)
group functions = count(group), mass(group), charge(group), group functions = count(group), mass(group), charge(group),
xcm(group,dim), vcm(group,dim), fcm(group,dim), xcm(group,dim), vcm(group,dim), fcm(group,dim),
bound(group,xmin), gyration(group), ke(group) bound(group,xmin), gyration(group), ke(group),
angmom(group,dim)
region functions = count(group,region), mass(group,region), charge(group,region), region functions = count(group,region), mass(group,region), charge(group,region),
xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region), xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
bound(group,xmin,region), gyration(group,region), ke(group,reigon) bound(group,xmin,region), gyration(group,region), ke(group,reigon),
angmom(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 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 atom vector = mass, type, x, y, z, vx, vy, vz, fx, fy, fz
compute references = c_ID, c_ID\[i\], c_ID\[i\]\[j\] compute references = c_ID, c_ID\[i\], c_ID\[i\]\[j\]
@ -246,9 +248,12 @@ Thermo keywords: vol, pe, ebond, etc
Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, x<y, x<=y, x>y, x>=y, x&&y, x||y Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, x<y, x<=y, x>y, 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) 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), \ Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \
vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID) vcm(ID,dim), fcm(ID,dim), bound(ID,dir), \
Region functions: count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), \ gyration(ID), ke(ID), angmom(ID,dim)
vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR) 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)
Atom values: mass\[i\], type\[i\], x\[i\], y\[i\], z\[i\], \ Atom values: mass\[i\], type\[i\], x\[i\], y\[i\], z\[i\], \
vx\[i\], vy\[i\], vz\[i\], fx\[i\], fy\[i\], fz\[i\] 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 Atom vectors: mass, type, x, y, z, vx, vy, vz, fx, fy, fz
@ -327,7 +332,9 @@ of the group. Fcm() returns a component of the total force on the
group of atoms. Bound() returns the min/max of a particular group of atoms. Bound() returns the min/max of a particular
coordinate for all atoms in the group. Gyration() computes the coordinate for all atoms in the group. Gyration() computes the
radius-of-gyration of the group of atoms. See the "compute radius-of-gyration of the group of atoms. See the "compute
gyration"_compute_gyration.html command for a definition of the formula. 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.
Region functions are exactly the same as group functions except they Region functions are exactly the same as group functions except they
take an extra argument which is the region ID. The function is take an extra argument which is the region ID. The function is