Merge pull request #2287 from akohlmey/lattice-region-tester (6d725c9b) · Commits · 郑智淋 / lammps

doc/src/lattice.rst

+13 −17

Original line number	Original line	Diff line number	Diff line
	@@ -260,12 +260,8 @@ of Aidan Thompson), with its 8 atom unit cell.
	variable b equal $a*sqrt(3.0)		variable b equal $a*sqrt(3.0)
	variable c equal $a*sqrt(8.0/3.0)		variable c equal $a*sqrt(8.0/3.0)

	variable 1_3 equal 1.0/3.0		variable third equal 1.0/3.0
	variable 2_3 equal 2.0/3.0		variable five6 equal 5.0/6.0
	variable 1_6 equal 1.0/6.0
	variable 5_6 equal 5.0/6.0
	variable 1_12 equal 1.0/12.0
	variable 5_12 equal 5.0/12.0

	lattice custom 1.0 &		lattice custom 1.0 &
	a1 $a 0.0 0.0 &		a1 $a 0.0 0.0 &
	@@ -273,12 +269,12 @@ of Aidan Thompson), with its 8 atom unit cell.
	a3 0.0 0.0 $c &		a3 0.0 0.0 $c &
	basis 0.0 0.0 0.0 &		basis 0.0 0.0 0.0 &
	basis 0.5 0.5 0.0 &		basis 0.5 0.5 0.0 &
	basis ${1_3} 0.0 0.5 &		basis ${third} 0.0 0.5 &
	basis ${5_6} 0.5 0.5 &		basis ${five6} 0.5 0.5 &
	basis 0.0 0.0 0.625 &		basis 0.0 0.0 0.625 &
	basis 0.5 0.5 0.625 &		basis 0.5 0.5 0.625 &
	basis ${1_3} 0.0 0.125 &		basis ${third} 0.0 0.125 &
	basis ${5_6} 0.5 0.125		basis ${five6} 0.5 0.125

	region myreg block 0 1 0 1 0 1		region myreg block 0 1 0 1 0 1
	create_box 2 myreg		create_box 2 myreg

+14 −0

Original line number	Original line	Diff line number	Diff line
	@@ -71,6 +71,20 @@ void CreateAtoms::command(int narg, char **arg)
	error->all(FLERR,"Cannot create_atoms after "		error->all(FLERR,"Cannot create_atoms after "
	"reading restart file with per-atom info");		"reading restart file with per-atom info");

			// check for compatible lattice

			int latsty = domain->lattice->style;
			if (domain->dimension == 2) {
			if (latsty == Lattice::SC \|\| latsty == Lattice::BCC
			\|\| latsty == Lattice::FCC \|\| latsty == Lattice::HCP
			\|\| latsty == Lattice::DIAMOND)
			error->all(FLERR,"Lattice style incompatible with simulation dimension");
			} else {
			if (latsty == Lattice::SQ \|\|latsty == Lattice::SQ2
			\|\| latsty == Lattice::HEX)
			error->all(FLERR,"Lattice style incompatible with simulation dimension");
			}

	// parse arguments		// parse arguments

	if (narg < 2) error->all(FLERR,"Illegal create_atoms command");		if (narg < 2) error->all(FLERR,"Illegal create_atoms command");

+0 −2

Original line number	Original line	Diff line number	Diff line
	@@ -28,8 +28,6 @@ using namespace LAMMPS_NS;

	#define BIG 1.0e30		#define BIG 1.0e30

	enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM};

	/* ---------------------------------------------------------------------- */		/* ---------------------------------------------------------------------- */

	Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)		Lattice::Lattice(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)

+2 −0

Original line number	Original line	Diff line number	Diff line
	@@ -20,6 +20,8 @@ namespace LAMMPS_NS {

	class Lattice : protected Pointers {		class Lattice : protected Pointers {
	public:		public:
			enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM};

	int style; // NONE,SC,FCC,etc		int style; // NONE,SC,FCC,etc
	double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims		double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims
	double a1[3],a2[3],a3[3]; // edge vectors of unit cell		double a1[3],a2[3],a3[3]; // edge vectors of unit cell

+4 −0

Original line number	Original line	Diff line number	Diff line
	@@ -3,6 +3,10 @@ add_executable(test_simple_commands test_simple_commands.cpp)
	target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest)		target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest)
	add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})		add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

			add_executable(test_lattice_region test_lattice_region.cpp)
			target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock GTest::GTest)
			add_test(NAME LatticeRegion COMMAND test_lattice_region WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

	add_executable(test_kim_commands test_kim_commands.cpp)		add_executable(test_kim_commands test_kim_commands.cpp)
	target_link_libraries(test_kim_commands PRIVATE lammps GTest::GMock GTest::GTest)		target_link_libraries(test_kim_commands PRIVATE lammps GTest::GMock GTest::GTest)
	add_test(NAME KimCommands COMMAND test_kim_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})		add_test(NAME KimCommands COMMAND test_kim_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})