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0000000000..28ff23cb31 --- /dev/null +++ b/doc/Eqs/box.tex @@ -0,0 +1,20 @@ +\documentclass[24pt]{article} + +\usepackage{amsmath} + +\pagestyle{empty} +\Huge + +\begin{document} + +\begin{eqnarray*} +a &=& {\rm lx} \\ +b^2 &=& {\rm ly}^2 + {\rm xy}^2 \\ +c^2 &=& {\rm lz}^2 + {\rm xz}^2 + {\rm yz}^2 \\ +\cos{\alpha} &=& \frac{ {\rm xy}*{ \rm xz} + {\rm ly}*{\rm yz}}{ b*c} \\ +\cos{\beta} &=& \frac{\rm xz}{c} \\ +\cos{\gamma} &=& \frac{ \rm xy}{b} \\ +\end{eqnarray*} + + +\end{document} diff --git a/doc/read_data.html b/doc/read_data.html index 69c5600518..d6153e7c0e 100644 --- a/doc/read_data.html +++ b/doc/read_data.html @@ -109,6 +109,12 @@ since if the maximum tilt factor is 5 (as in this example), then configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all equivalent.

+

Many crystal structures are defined using three lattice constants a, b, +and c, and three angles alpha, beta and gamma. The relationships between +these quantities and the LAMMPS box dimensions are as follows: +

+
+

When a triclinic system is used, the simulation domain must be periodic in any dimensions with a non-zero tilt factor, as defined by the boundary command. I.e. if the xy tilt factor is @@ -265,7 +271,7 @@ appended to it, which indicate which image of a periodic simulation box the atom is in. These may be important to include for some kinds of analysis.

-
+
@@ -681,7 +687,7 @@ style dipole or ellipsoid.
  • one line per atom
  • line syntax: depends on atom style
-
angle atom-ID molecule-ID atom-type x y z
atomic atom-ID atom-type x y z
bond atom-ID molecule-ID atom-type x y z
+
diff --git a/doc/read_data.txt b/doc/read_data.txt index 47d9085f65..1c4d975ee5 100644 --- a/doc/read_data.txt +++ b/doc/read_data.txt @@ -106,6 +106,12 @@ since if the maximum tilt factor is 5 (as in this example), then configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all equivalent. +Many crystal structures are defined using three lattice constants {a}, {b}, +and {c}, and three angles {alpha}, {beta} and {gamma}. The relationships between +these quantities and the LAMMPS box dimensions are as follows: + + :c,image(Eqs/box.jpg) + When a triclinic system is used, the simulation domain must be periodic in any dimensions with a non-zero tilt factor, as defined by the "boundary"_boundary.html command. I.e. if the xy tilt factor is
all styles except those listed atom-ID vx vy vz
dipole atom-ID vx vy vz wx wy wz
ellipsoid atom-ID vx vy vz lx ly lz