git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14811 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/_sources/bond_write.txt

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+.. index:: bond_write
+
+bond_write command
+==================
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   bond_write btype N inner outer file keyword itype jtype
+
+* btype = bond types
+* N = # of values
+* inner,outer = inner and outer bond length (distance units)
+* file = name of file to write values to
+* keyword = section name in file for this set of tabulated values
+* itype,jtype = 2 atom types (optional)
+* 
+
+Examples
+""""""""
+
+.. parsed-literal::
+
+   bond_write 1 500 0.5 3.5 table.txt Harmonic_1
+   bond_write 3 1000 0.1 6.0 table.txt Morse
+
+Description
+"""""""""""
+
+Write energy and force values to a file as a function of distance for
+the currently defined bond potential.  This is useful for plotting the
+potential function or otherwise debugging its values.  If the file
+already exists, the table of values is appended to the end of the file
+to allow multiple tables of energy and force to be included in one
+file.
+
+The energy and force values are computed at distances from inner to
+outer for 2 interacting atoms forming a bond of type btype, using the
+appropriate :doc:`bond_coeff <bond_coeff>` coefficients. N evenly spaced
+distances are used.
+
+For example, for N = 7, inner = 1.0, and outer = 4.0,
+values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.
+
+The file is written in the format used as input for the
+:doc:`bond_style <bond_style>` *table* option with *keyword* as the
+section name.  Each line written to the file lists an index number
+(1-N), a distance (in distance units), an energy (in energy units),
+and a force (in force units).
+
+Restrictions
+""""""""""""
+
+
+All force field coefficients for bond and other kinds of interactions
+must be set before this command can be invoked.
+
+Due to how the bond force is computed, an inner value > 0.0 must
+be specified even if the potential has a finite value at r = 0.0.
+
+Related commands
+""""""""""""""""
+
+:doc:`bond_style table <bond_table>`,
+:doc:`bond_style <bond_style>`, :doc:`bond_coeff <bond_coeff>`
+
+**Default:** none
+
+
+.. _lws: http://lammps.sandia.gov
+.. _ld: Manual.html
+.. _lc: Section_commands.html#comm