git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4190 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/compute_rdf.html

@@ -99,6 +99,13 @@ shell in 3d (or the area of the bin's thin ring in 2d).
 <P>A coordination number coord(r) is also calculated, which is the sum of
 g(r) values for all bins up to and including the current bin.
 </P>
+<P>The simplest way to output the results of the compute rdf calculation
+to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A> command, for
+example:
+</P>
+<PRE>compute myRDF all rdf 50
+fix 1 all ave/time 100 1 100 c_myRDF file tmp.rdf mode vector 
+</PRE>
 <P><B>Output info:</B>
 </P>
 <P>This compute calculates a global array with the number of rows =
@@ -127,7 +134,7 @@ distances, you'll need to post-process a dump file.
 </P>
 <P><B>Related commands:</B>
 </P>
-<P><A HREF = "fix_ave_histo.html">fix ave/histo</A>
+<P><A HREF = "fix_ave_time.html">fix ave/time</A>
 </P>
 <P><B>Default:</B> none
 </P>

doc/compute_rdf.txt

@@ -96,6 +96,13 @@ shell in 3d (or the area of the bin's thin ring in 2d).
 A coordination number coord(r) is also calculated, which is the sum of
 g(r) values for all bins up to and including the current bin.
 
+The simplest way to output the results of the compute rdf calculation
+to a file is to use the "fix ave/time"_fix_ave_time.html command, for
+example:
+
+compute myRDF all rdf 50
+fix 1 all ave/time 100 1 100 c_myRDF file tmp.rdf mode vector :pre
+
 [Output info:]
 
 This compute calculates a global array with the number of rows =
@@ -124,6 +131,6 @@ distances, you'll need to post-process a dump file.
 
 [Related commands:]
 
-"fix ave/histo"_fix_ave_histo.html
+"fix ave/time"_fix_ave_time.html
 
 [Default:] none

doc/fix_ave_time.html

@@ -100,14 +100,24 @@ individual fixes for info on which ones produce such values.
 be used with this fix.  Variables of style <I>atom</I> cannot be used,
 since they produce per-atom values.
 </P>
-<P>The listed values must either be all scalars or all vectors, depending
-on the setting of the <I>mode</I> option.  In both cases, the averaging is
-performed independently on each input value.  I.e. each input scalar
-or the elements of each input vector is averaged independently.
+<P>The listed values must either be all scalars or all vectors (or
+arrays), depending on the setting of the <I>mode</I> option.  In both
+cases, the averaging is performed independently on each input value.
+I.e. each input scalar is averaged independently and each element of
+each input vector (or array) is averaged independently.
 </P>
-<P>If <I>mode</I> = vector, then all the input vectors must be the same
-length.
+<P>If <I>mode</I> = vector, then the listed values may either be vectors or
+arrays and all must be the same "length", which is the length of the
+vector or number of rows in the array.  If a global array is listed,
+then it is the same as if the individual columns of the array had been
+listed one by one.  E.g. these 2 fix ave/time commands are equivalent,
+since the <A HREF = "compute.rdf.html">compute rdf</A> command creates (in this
+case) a global array with 3 columns, each of length 50.
 </P>
+<PRE>compute myRDF all rdf 50 1 2
+fix 1 all ave/time 100 1 100 c_myRDF file tmp1.rdf mode vector
+fix 2 all ave/time 100 1 100 c_myRDF[1] c_myRDF[2] c_myRDF[3] file tmp2.rdf mode vector 
+</PRE>
 <HR>
 
 <P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
@@ -134,8 +144,11 @@ no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
 the global vector calculated by the compute is used.  If <I>mode</I> =
 vector, then if no bracketed term is appended, the global vector
-calculated by the compute is used.  If a bracketed term is appended,
-the Ith column of the global array calculated by the compute is used.
+calculated by the compute is used.  Or if the compute calculates a
+global array, all of the columns of the global array are used as if
+they had been specified as individual vectors (see description above).
+If a bracketed term is appended, the Ith column of the global array
+calculated by the compute is used.
 </P>
 <P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
 which can sum per-atom quantities into a global scalar or vector which
@@ -153,8 +166,11 @@ no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
 global vector calculated by the fix is used.  If <I>mode</I> = vector, then
 if no bracketed term is appended, the global vector calculated by the
-fix is used.  If a bracketed term is appended, the Ith column of the
-global array calculated by the fix is used.
+fix is used.  Or if the fix calculates a global array, all of the
+columns of the global array are used as if they had been specified as
+individual vectors (see description above).  If a bracketed term is
+appended, the Ith column of the global array calculated by the fix is
+used.
 </P>
 <P>Note that some fixes only produce their values on certain timesteps,
 which must be compatible with <I>Nevery</I>, else an error will result.

doc/fix_ave_time.txt

@@ -88,13 +88,23 @@ individual fixes for info on which ones produce such values.
 be used with this fix.  Variables of style {atom} cannot be used,
 since they produce per-atom values.
 
-The listed values must either be all scalars or all vectors, depending
-on the setting of the {mode} option.  In both cases, the averaging is
-performed independently on each input value.  I.e. each input scalar
-or the elements of each input vector is averaged independently.
+The listed values must either be all scalars or all vectors (or
+arrays), depending on the setting of the {mode} option.  In both
+cases, the averaging is performed independently on each input value.
+I.e. each input scalar is averaged independently and each element of
+each input vector (or array) is averaged independently.
 
-If {mode} = vector, then all the input vectors must be the same
-length.
+If {mode} = vector, then the listed values may either be vectors or
+arrays and all must be the same "length", which is the length of the
+vector or number of rows in the array.  If a global array is listed,
+then it is the same as if the individual columns of the array had been
+listed one by one.  E.g. these 2 fix ave/time commands are equivalent,
+since the "compute rdf"_compute.rdf.html command creates (in this
+case) a global array with 3 columns, each of length 50.
+
+compute myRDF all rdf 50 1 2
+fix 1 all ave/time 100 1 100 c_myRDF file tmp1.rdf mode vector
+fix 2 all ave/time 100 1 100 c_myRDF\[1\] c_myRDF\[2\] c_myRDF\[3\] file tmp2.rdf mode vector :pre
 
 :line
 
@@ -122,8 +132,11 @@ no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
 the global vector calculated by the compute is used.  If {mode} =
 vector, then if no bracketed term is appended, the global vector
-calculated by the compute is used.  If a bracketed term is appended,
-the Ith column of the global array calculated by the compute is used.
+calculated by the compute is used.  Or if the compute calculates a
+global array, all of the columns of the global array are used as if
+they had been specified as individual vectors (see description above).
+If a bracketed term is appended, the Ith column of the global array
+calculated by the compute is used.
 
 Note that there is a "compute reduce"_compute_reduce.html command
 which can sum per-atom quantities into a global scalar or vector which
@@ -141,8 +154,11 @@ no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
 global vector calculated by the fix is used.  If {mode} = vector, then
 if no bracketed term is appended, the global vector calculated by the
-fix is used.  If a bracketed term is appended, the Ith column of the
-global array calculated by the fix is used.
+fix is used.  Or if the fix calculates a global array, all of the
+columns of the global array are used as if they had been specified as
+individual vectors (see description above).  If a bracketed term is
+appended, the Ith column of the global array calculated by the fix is
+used.
 
 Note that some fixes only produce their values on certain timesteps,
 which must be compatible with {Nevery}, else an error will result.