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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-03-10 16:53:22 +00:00
parent 91360a80a8
commit 82532b94bb
2 changed files with 46 additions and 10 deletions
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28
doc/read_data.html
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@ -56,11 +56,13 @@ value(s) is read from the line. If it doesn't contain a header
keyword, the line begins the body of the file.
</P>
<P>The body of the file contains zero or more sections. The first line
of a section has only a keyword. The next line is skipped. The
remaining lines of the section contain values. The number of lines
depends on the section keyword as described below. Zero or more blank
lines can be used between sections. Sections can appear in any order,
with a few exceptions as noted below.
of a section has only a keyword. This line can have a trailing
comment starting with '#' that is either ignored or can be used to
check for a style match, as described below. The next line is
skipped. The remaining lines of the section contain values. The
number of lines depends on the section keyword as described below.
Zero or more blank lines can be used between sections. Sections can
appear in any order, with a few exceptions as noted below.
</P>
<P>The keyword <I>fix</I> can be used one or more times. Each usage specifies
a fix that will be used to process a specific portion of the data
@ -226,6 +228,22 @@ the maximum values defined in any of the template molecules.
<LI><I>Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, Improper Coeffs</I> = force field sections
<LI><I>BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs, EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs, BondBond13 Coeffs, AngleAngle Coeffs</I> = class 2 force field sections
</UL>
<P>These keywords will check an appended comment for a match with the
currently defined style:
</P>
<UL><LI><I>Atoms, Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, Improper Coeffs</I>
</UL>
<P>For example, these lines:
</P>
<PRE>Atoms # sphere
Pair Coeffs # lj/cut
</PRE>
<P>will check if the currently-defined <A HREF = "atom_style.html">atom_style</A> is
<I>sphere</I>, and the current <A HREF = "pair_style">pair_style</A> is <I>lj/cut</I>. If
not, LAMMPS will issue a warning to indicate that the data file
section likely does not contain the correct number or type of
parameters expected for the currently-defined style.
</P>
<P>Each section is listed below in alphabetic order. The format of each
section is described including the number of lines it must contain and
rules (if any) for where it can appear in the data file.

28
doc/read_data.txt
View File

@ -50,11 +50,13 @@ value(s) is read from the line. If it doesn't contain a header
keyword, the line begins the body of the file.
The body of the file contains zero or more sections. The first line
of a section has only a keyword. The next line is skipped. The
remaining lines of the section contain values. The number of lines
depends on the section keyword as described below. Zero or more blank
lines can be used between sections. Sections can appear in any order,
with a few exceptions as noted below.
of a section has only a keyword. This line can have a trailing
comment starting with '#' that is either ignored or can be used to
check for a style match, as described below. The next line is
skipped. The remaining lines of the section contain values. The
number of lines depends on the section keyword as described below.
Zero or more blank lines can be used between sections. Sections can
appear in any order, with a few exceptions as noted below.
The keyword {fix} can be used one or more times. Each usage specifies
a fix that will be used to process a specific portion of the data
@ -223,6 +225,22 @@ These are the section keywords for the body of the file.
EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs, \
BondBond13 Coeffs, AngleAngle Coeffs} = class 2 force field sections :ul
These keywords will check an appended comment for a match with the
currently defined style:
{Atoms, Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, Improper Coeffs} :ul
For example, these lines:
Atoms # sphere
Pair Coeffs # lj/cut :pre
will check if the currently-defined "atom_style"_atom_style.html is
{sphere}, and the current "pair_style"_pair_style is {lj/cut}. If
not, LAMMPS will issue a warning to indicate that the data file
section likely does not contain the correct number or type of
parameters expected for the currently-defined style.
Each section is listed below in alphabetic order. The format of each
section is described including the number of lines it must contain and
rules (if any) for where it can appear in the data file.