(98222b27) · Commits · 郑智淋 / lammps

doc/compute_reduce.html

+41 −2

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		@@ -15,7 +15,7 @@
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>compute ID group-ID style arg mode input1 input2 ...
		<PRE>compute ID group-ID style arg mode input1 input2 ... keyword args ...
		</PRE>
		<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command

		@@ -38,6 +38,14 @@
		f_ID[I] = Ith column of array calculated by a fix with ID
		v_name = per-atom vector calculated by an atom-style variable with name
		</PRE>
		<LI>zero or more keyword/args pairs may be appended

		<LI>keyword = <I>replace</I>

		<PRE> <I>replace</I> args = vec1 vec2
		vec1 = reduced value from this input vector will be replaced
		vec2 = replace it with vec1[N] where N is index of max/min value from vec2
		</PRE>

		</UL>
		<P><B>Examples:</B>
		@@ -45,6 +53,7 @@
		<PRE>compute 1 all reduce sum c_force
		compute 1 all reduce/region subbox sum c_force
		compute 2 all reduce min c_press<B>2</B> f_ave v_myKE
		compute 3 fluid reduce max c_index<B>1</B> c_index<B>2</B> c_dist replace 1 3 replace 2 3
		</PRE>
		<P><B>Description:</B>
		</P>
		@@ -110,6 +119,36 @@ invoke other computes, fixes, or variables when they are evaluated, so
		this is a very general means of generating per-atom quantities to
		reduce.
		</P>
		<HR>

		<P>If the <I>replace</I> keyword is used, two indices <I>vec1</I> and <I>vec2</I> are
		specified, where each index ranges from 1 to the # of input values.
		The replace keyword can only be used if the <I>mode</I> is <I>min</I> or <I>max</I>.
		It works as follows. A min/max is computed as usual on the <I>vec2</I>
		input vector. The index N of that value within <I>vec2</I> is also stored.
		Then, instead of performing a min/max on the <I>vec1</I> input vector, the
		stored index is used to select the Nth element of the <I>vec1</I> vector.
		</P>
		<P>Thus, for example, if you wish to use this compute to find the bond
		with maximum stretch, you can do it as follows:
		</P>
		<PRE>compute 1 all property/local batom1 batom2
		compute 2 all bond/local dist
		compute 3 all reduce max c_1[1] c_1[2] c_2 replace 1 3 replace 2 3
		thermo_style custom step temp c_3[1] c_3[2] c_3[3]
		</PRE>
		<P>The first two input values in the compute reduce command are vectors
		with the IDs of the 2 atoms in each bond, using the <A HREF = "compute_property_local.html">compute
		property/local</A> command. The last input
		value is bond distance, using the <A HREF = "compute_bond_local.html">compute
		bond/local</A> command. Instead of taking the
		max of the two atom ID vectors, which does not yield useful
		information in this context, the <I>replace</I> keywords will extract the
		atom IDs for the two atoms in the bond of maximum stretch. These atom
		IDs and the bond stretch will be printed with thermodynamic output.
		</P>
		<HR>

		<P>If a single input is specified this compute produces a global scalar
		value. If multiple inputs are specified, this compute produces a
		vector of global values, the length of which is equal to the number of

doc/compute_reduce.txt

+39 −2

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		@@ -11,7 +11,7 @@ compute reduce/region command :h3

		[Syntax:]

		compute ID group-ID style arg mode input1 input2 ... :pre
		compute ID group-ID style arg mode input1 input2 ... keyword args ... :pre

		ID, group-ID are documented in "compute"_compute.html command :ulb,l
		style = {reduce} or {reduce/region} :l
		@@ -27,13 +27,20 @@ input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID\[N\], f_ID, f_ID\[N\], v_nam
		f_ID = vector calculated by a fix with ID
		f_ID\[I\] = Ith column of array calculated by a fix with ID
		v_name = per-atom vector calculated by an atom-style variable with name :pre

		zero or more keyword/args pairs may be appended :l
		keyword = {replace} :l
		{replace} args = vec1 vec2
		vec1 = reduced value from this input vector will be replaced
		vec2 = replace it with vec1\[N\] where N is index of max/min value from vec2 :pre
		:ule

		[Examples:]

		compute 1 all reduce sum c_force
		compute 1 all reduce/region subbox sum c_force
		compute 2 all reduce min c_press[2] f_ave v_myKE :pre
		compute 2 all reduce min c_press[2] f_ave v_myKE
		compute 3 fluid reduce max c_index[1] c_index[2] c_dist replace 1 3 replace 2 3 :pre

		[Description:]

		@@ -99,6 +106,36 @@ invoke other computes, fixes, or variables when they are evaluated, so
		this is a very general means of generating per-atom quantities to
		reduce.

		:line

		If the {replace} keyword is used, two indices {vec1} and {vec2} are
		specified, where each index ranges from 1 to the # of input values.
		The replace keyword can only be used if the {mode} is {min} or {max}.
		It works as follows. A min/max is computed as usual on the {vec2}
		input vector. The index N of that value within {vec2} is also stored.
		Then, instead of performing a min/max on the {vec1} input vector, the
		stored index is used to select the Nth element of the {vec1} vector.

		Thus, for example, if you wish to use this compute to find the bond
		with maximum stretch, you can do it as follows:

		compute 1 all property/local batom1 batom2
		compute 2 all bond/local dist
		compute 3 all reduce max c_1\[1\] c_1\[2\] c_2 replace 1 3 replace 2 3
		thermo_style custom step temp c_3\[1\] c_3\[2\] c_3\[3\] :pre

		The first two input values in the compute reduce command are vectors
		with the IDs of the 2 atoms in each bond, using the "compute
		property/local"_compute_property_local.html command. The last input
		value is bond distance, using the "compute
		bond/local"_compute_bond_local.html command. Instead of taking the
		max of the two atom ID vectors, which does not yield useful
		information in this context, the {replace} keywords will extract the
		atom IDs for the two atoms in the bond of maximum stretch. These atom
		IDs and the bond stretch will be printed with thermodynamic output.

		:line

		If a single input is specified this compute produces a global scalar
		value. If multiple inputs are specified, this compute produces a
		vector of global values, the length of which is equal to the number of

doc/region.html

+5 −2

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		@@ -17,7 +17,7 @@
		</PRE>
		<UL><LI>ID = user-assigned name for the region

		<LI>style = <I>block</I> or <I>cone</I> or <I>cylinder</I> or <I>prism</I> or <I>sphere</I> or <I>union</I> or <I>intersect</I>
		<LI>style = <I>block</I> or <I>cone</I> or <I>cylinder</I> or <I>plane</I> or <I>prism</I> or <I>sphere</I> or <I>union</I> or <I>intersect</I>

		<PRE> <I>block</I> args = xlo xhi ylo yhi zlo zhi
		xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units)
		@@ -31,6 +31,9 @@
		c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
		radius = cylinder radius (distance units)
		lo,hi = bounds of cylinder in dim (distance units)
		<I>plane</I> args = px py pz nx ny nz
		px,py,pz = point on the plane
		nx,ny,nz = direction normal to plane (distance units)
		<I>prism</I> args = xlo xhi ylo yhi zlo zhi xy xz yz
		xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units)
		xy = distance to tilt y in x direction (distance units)
		@@ -88,7 +91,7 @@ parameter cannot be used.
		</P>
		<P>For style <I>cone</I>, an axis-aligned cone is defined which is like a
		<I>cylinder</I> except that two different radii (one at each end) can be
		defined.
		defined. Either of the radii can be 0.0.
		</P>
		<P>For style <I>cone</I> and <I>cylinder</I>, the c1,c2 params are coordinates in
		the 2 other dimensions besides the cylinder axis dimension. For dim =

doc/region.txt

+5 −2

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		@@ -13,7 +13,7 @@ region command :h3
		region ID style args keyword value ... :pre

		ID = user-assigned name for the region :ulb,l
		style = {block} or {cone} or {cylinder} or {prism} or {sphere} or {union} or {intersect} :l
		style = {block} or {cone} or {cylinder} or {plane} or {prism} or {sphere} or {union} or {intersect} :l
		{block} args = xlo xhi ylo yhi zlo zhi
		xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units)
		{cone} args = dim c1 c2 radlo radhi lo hi
		@@ -26,6 +26,9 @@ style = {block} or {cone} or {cylinder} or {prism} or {sphere} or {union} or {in
		c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
		radius = cylinder radius (distance units)
		lo,hi = bounds of cylinder in dim (distance units)
		{plane} args = px py pz nx ny nz
		px,py,pz = point on the plane
		nx,ny,nz = direction normal to plane (distance units)
		{prism} args = xlo xhi ylo yhi zlo zhi xy xz yz
		xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units)
		xy = distance to tilt y in x direction (distance units)
		@@ -79,7 +82,7 @@ parameter cannot be used.

		For style {cone}, an axis-aligned cone is defined which is like a
		{cylinder} except that two different radii (one at each end) can be
		defined.
		defined. Either of the radii can be 0.0.

		For style {cone} and {cylinder}, the c1,c2 params are coordinates in
		the 2 other dimensions besides the cylinder axis dimension. For dim =

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