forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11474 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
df6708567a
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2adacbe439
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@ -65,7 +65,7 @@
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bound(group,xmin,region), gyration(group,region), ke(group,reigon),
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angmom(group,dim,region), torque(group,dim,region),
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inertia(group,dimdim,region), omega(group,dim,region)
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special functions = sum(x), min(x), max(x), ave(x), trap(x), gmask(x), rmask(x), grmask(x,y), next(x)
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special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
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atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i]
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atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz
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compute references = c_ID, c_ID[i], c_ID[i][j]
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@ -372,7 +372,7 @@ references to other variables.
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<TR><TD >Math functions</TD><TD > sqrt(x), exp(x), ln(x), log(x), abs(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), stride(x,y,z), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)</TD></TR>
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<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), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim)</TD></TR>
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<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), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR)</TD></TR>
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<TR><TD >Special functions</TD><TD > sum(x), min(x), max(x), ave(x), trap(x), gmask(x), rmask(x), grmask(x,y), next(x)</TD></TR>
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<TR><TD >Special functions</TD><TD > sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)</TD></TR>
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<TR><TD >Atom values</TD><TD > id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i]</TD></TR>
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<TR><TD >Atom vectors</TD><TD > id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz</TD></TR>
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<TR><TD >Compute references</TD><TD > c_ID, c_ID[i], c_ID[i][j]</TD></TR>
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@ -615,14 +615,14 @@ inclusion is that it be in the region.
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<P>Special functions take specific kinds of arguments, meaning their
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arguments cannot be formulas themselves.
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</P>
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<P>The sum(x), min(x), max(x), ave(x), and trap(x) functions each take 1
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argument which is of the form "c_ID" or "c_ID[N]" or "f_ID" or
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"f_ID[N]". The first two are computes and the second two are fixes;
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the ID in the reference should be replaced by the ID of a compute or
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fix defined elsewhere in the input script. The compute or fix must
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produce either a global vector or array. If it produces a global
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vector, then the notation without "[N]" should be used. If it
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produces a global array, then the notation with "[N]" should be
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<P>The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
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each take 1 argument which is of the form "c_ID" or "c_ID[N]" or
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"f_ID" or "f_ID[N]". The first two are computes and the second two
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are fixes; the ID in the reference should be replaced by the ID of a
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compute or fix defined elsewhere in the input script. The compute or
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fix must produce either a global vector or array. If it produces a
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global vector, then the notation without "[N]" should be used. If
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it produces a global array, then the notation with "[N]" should be
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used, when N is an integer, to specify which column of the global
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array is being referenced.
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</P>
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@ -634,17 +634,24 @@ functions on per-atom and local vectors.
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<P>The sum() function calculates the sum of all the vector elements. The
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min() and max() functions find the minimum and maximum element
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respectively. The ave() function is the same as sum() except that it
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divides the result by the length of the vector. The trap() function
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is the same as sum() except the first and last elements are multiplied
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by a weighting factor of 1/2 when performing the sum. This
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effectively implements an integratiion via the trapezoidal rule on the
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global vector of data. I.e. consider a set of points, equally spaced
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by 1 in their x coordinate: (1,V1), (2,V2), ..., (N,VN), where the Vi
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are the values in the global vector of length N. The integral from 1
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to N of these points is trap(). When appropriately normalized by the
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timestep size, this function is useful for calculating integrals of
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time-series data, like that generated by the <A HREF = "fix_ave_correlate.html">fix
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ave/correlate</A> command.
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divides the result by the length of the vector.
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</P>
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<P>The trap() function is the same as sum() except the first and last
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elements are multiplied by a weighting factor of 1/2 when performing
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the sum. This effectively implements an integration via the
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trapezoidal rule on the global vector of data. I.e. consider a set of
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points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
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..., (N,VN), where the Vi are the values in the global vector of
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length N. The integral from 1 to N of these points is trap(). When
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appropriately normalized by the timestep size, this function is useful
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for calculating integrals of time-series data, like that generated by
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the <A HREF = "fix_ave_correlate.html">fix ave/correlate</A> command.
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</P>
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<P>The slope() function uses linear regression to fit a line to the set
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of points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
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..., (N,VN), where the Vi are the values in the global vector of
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length N. The returned value is the slope of the line. If the line
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has a single point or is vertical, it returns 1.0e20.
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</P>
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<P>The gmask(x) function takes 1 argument which is a group ID. It
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can only be used in atom-style variables. It returns a 1 for
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@ -60,7 +60,7 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st
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bound(group,xmin,region), gyration(group,region), ke(group,reigon),
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angmom(group,dim,region), torque(group,dim,region),
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inertia(group,dimdim,region), omega(group,dim,region)
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special functions = sum(x), min(x), max(x), ave(x), trap(x), gmask(x), rmask(x), grmask(x,y), next(x)
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special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
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atom value = id\[i\], mass\[i\], type\[i\], mol\[i\], x\[i\], y\[i\], z\[i\], vx\[i\], vy\[i\], vz\[i\], fx\[i\], fy\[i\], fz\[i\]
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atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz
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compute references = c_ID, c_ID\[i\], c_ID\[i\]\[j\]
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@ -372,7 +372,7 @@ Region functions: count(ID,IDR), mass(ID,IDR), charge(ID,IDR), \
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bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), \
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angmom(ID,dim,IDR), torque(ID,dim,IDR), \
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inertia(ID,dimdim,IDR), omega(ID,dim,IDR)
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Special functions: sum(x), min(x), max(x), ave(x), trap(x), gmask(x), rmask(x), grmask(x,y), next(x)
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Special functions: sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
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Atom values: id\[i\], mass\[i\], type\[i\], mol\[i\], x\[i\], y\[i\], z\[i\], \
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vx\[i\], vy\[i\], vz\[i\], fx\[i\], fy\[i\], fz\[i\]
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Atom vectors: id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz
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@ -615,14 +615,14 @@ Special Functions :h4
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Special functions take specific kinds of arguments, meaning their
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arguments cannot be formulas themselves.
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The sum(x), min(x), max(x), ave(x), and trap(x) functions each take 1
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argument which is of the form "c_ID" or "c_ID\[N\]" or "f_ID" or
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"f_ID\[N\]". The first two are computes and the second two are fixes;
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the ID in the reference should be replaced by the ID of a compute or
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fix defined elsewhere in the input script. The compute or fix must
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produce either a global vector or array. If it produces a global
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vector, then the notation without "\[N\]" should be used. If it
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produces a global array, then the notation with "\[N\]" should be
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The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
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each take 1 argument which is of the form "c_ID" or "c_ID\[N\]" or
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"f_ID" or "f_ID\[N\]". The first two are computes and the second two
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are fixes; the ID in the reference should be replaced by the ID of a
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compute or fix defined elsewhere in the input script. The compute or
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fix must produce either a global vector or array. If it produces a
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global vector, then the notation without "\[N\]" should be used. If
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it produces a global array, then the notation with "\[N\]" should be
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used, when N is an integer, to specify which column of the global
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array is being referenced.
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@ -634,17 +634,24 @@ functions on per-atom and local vectors.
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The sum() function calculates the sum of all the vector elements. The
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min() and max() functions find the minimum and maximum element
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respectively. The ave() function is the same as sum() except that it
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divides the result by the length of the vector. The trap() function
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is the same as sum() except the first and last elements are multiplied
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by a weighting factor of 1/2 when performing the sum. This
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effectively implements an integratiion via the trapezoidal rule on the
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global vector of data. I.e. consider a set of points, equally spaced
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by 1 in their x coordinate: (1,V1), (2,V2), ..., (N,VN), where the Vi
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are the values in the global vector of length N. The integral from 1
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to N of these points is trap(). When appropriately normalized by the
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timestep size, this function is useful for calculating integrals of
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time-series data, like that generated by the "fix
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ave/correlate"_fix_ave_correlate.html command.
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divides the result by the length of the vector.
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The trap() function is the same as sum() except the first and last
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elements are multiplied by a weighting factor of 1/2 when performing
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the sum. This effectively implements an integration via the
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trapezoidal rule on the global vector of data. I.e. consider a set of
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points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
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..., (N,VN), where the Vi are the values in the global vector of
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length N. The integral from 1 to N of these points is trap(). When
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appropriately normalized by the timestep size, this function is useful
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for calculating integrals of time-series data, like that generated by
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the "fix ave/correlate"_fix_ave_correlate.html command.
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The slope() function uses linear regression to fit a line to the set
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of points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
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..., (N,VN), where the Vi are the values in the global vector of
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length N. The returned value is the slope of the line. If the line
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has a single point or is vertical, it returns 1.0e20.
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The gmask(x) function takes 1 argument which is a group ID. It
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can only be used in atom-style variables. It returns a 1 for
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