Author: Larry Andrews larry6640995@gmail.com
CmdLM is a command-line program for matching unit cells
from different crystals. It is executed as a program call
without arguments, followed by a list of unit cells. The
first input cell is treated as a reference to which the
following cells will be "matched". The list is ended
by a single line beginning with "end". The program
matches cells in terms of "similarity", measured as a
scale-independent angle between G6 vectors.
CmdLM is a command line program to make
available certain capabilities of the research
code in LatticeRepLib (Lattice Represention Libarary),
a package of many funtions for implementing computations
about the properties of lattices. The package allows for
descriptions in many different basic forms.
CmdLM is a single purpose program. Input consists
of a series of single line inputs, one for each
input unit cell. The first input cell is treated as
a
reference to which the following cells will be
"matched". Here, "matched" means that the cells are
similar; note that similar does not mean matching
in scale. All face-centered cubic unit cells are
similar; the size is ignored.
For a given lattice, there is an infinite number
of unit cells that can be chosen. For each of the
non-reference cells, a search is made among many
representations to find one that matches closely
to the reference cell.
Output consists of one line for each input cell.
The cells are output in the space G6, and each
line is ended with an angular measure of fit, in
degrees. Input types
In general, there are 5 types of input lines, see the
list below. Except for ”END”, they can be combined in any order.
These are case-insensitive. If a particular input is
invalid, it is rejected with a message. Input type
must appear in the first column of an input line.
Blank lines are ignored.
g for G6 vectors
s for S6, Delone/Selling scalars
C3 for C input (without parentheses or commas,
“C” would be interpreted as a C-centered unit cell)
U for DC7 unsorted
RANDOM: Random (valid) unit cell generated
Crystal lattice input: “A”, “B”, “C”, “P”, “R”, “H”,“F”, “I”
followed by three axis lengths and three angles (in degrees)
semicolon: lines beginning with a semicolon
are treated as comments
END: ends the data input section
All of LatticeRepLib is written in C++. As of 2023,
the entire package is compiled in Visual Studio 2022.
The solution file is LatticeRepLib.sln. Two
library files are included and required for
all programs: LatticeRepresentationLib and LRL_Tools.
Compiling in g++ requires at least C++11 level.
The source code for CmdLM is located at:
https://github.com/duck10/CmdLM
The function main is located in the file CmdLM.cpp.
There are 83 source files (as of 2023/02/07).
Project files for Visual Studio 2022 are also included.
The intention is that a release link for CmdLM will
be created soon (2023/02).
In general, there are 5 types of input lines, see Table 1.
Except for ”END”, they can be combined in any order.
These are case-insensitive. If a particular input is
invalid, it is rejected with a message. Input type
must appear in the first column of and input line.
Blank lines are ignored.
g for G6 vectors
s for S6, Delone/Selling scalars
C3 for C input (without parentheses or commas,
“C” would be interpreted as a C-centered unit cell)
U for DC7 unsorted
RANDOM Random (valid) unit cell generated
Crystal lattice input:
“A”, “B”, “C”, “P”, “R”, “H”, “F”, “I”
followed by three axis lengths and three angles (in degrees)
semicolon: lines beginning with a semicolon (;) are treated as comments
END: ends the data input section
Examples of unit cell inputs
P 10 20 30 90 111 90
G 100 400 900 0 -215.02 0
S6 0 -107.51 0 7.51 -400 -792.49 ignored text
; this is a comment
The source code for CmdLM is located at:
https://github.com/duck10/CmdLM.
The function main is located in the file CmdLM.cpp.
There are 83 source files (as of 2023/02/07).
Project files for Visual Studio 2022 are also
included. All these source files are required,
but many might be removed with small adjustments
in the source code.
Lawton & Jacobson (1965) give the example of two
primitive unit cells that look quite different,
but are from similar lattices.
6.490 10.358 10.359 60.520 71.750 71.761
6.490 10.360 10.360 108.254 108.246 107.223
The results for the two Lawton and Jacobson unit cells.
C:\Users\lca\Source\Repos\LatticeRepLib\x64\Release>cmdlm
; Lattice Matching
; Input
p 6.490 10.358 10.359 60.520 71.750 71.761
p 6.490 10.360 10.360 108.254 108.246 107.223
end
P 6.490 10.358 10.359 60.520 71.750 71.761 ( 0 degrees) REFERENCE
P 6.49000 10.36082 10.36000 60.08752 72.77700 71.74024 ( 1.23473 degrees)
Repeating, but reversing the two input.
C:\Users\lca\Source\Repos\LatticeRepLib\x64\Release>cmdlm
; Lattice Matching
; Input
p 6.490 10.360 10.360 108.254 108.246 107.223
p 6.490 10.358 10.359 60.520 71.750 71.761
end
P 6.490 10.360 10.360 108.254 108.246 107.223 ( 0 degrees) REFERENCE
P 6.4900 10.358 10.360 107.219 108.25983 108.239 ( 1.91417 degrees)