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libmultiscale/test/coupling/MD1D_MECA1D/test_LeastSquareAtFiniteTemperature/geometries.config
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geometries.config
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Section Geometries AtomsUnits
LET sizeBoundary = 20
LET sizeBridging = 20
LET sizeMD = 300
LET sizeFE = 5.0*1.0001
LET r0 = 1.23157195294235
LET bridgingSize = sizeBridging*sizeFE*r0
LET boundarySize = sizeBoundary*sizeFE*r0
LET L = sizeMD*r0 + bridgingSize + boundarySize
LET L2 = 2*(1440*r0)
LET rcut = 2.2*r0
LET WaveLength = 100
LET CutoffWavelength = 10
#geometry for MD region
GEOMETRY mdGeom BALL CENTER 0 RADII 0 L
#geometry for MD region excluding boundary zone
GEOMETRY mdGeomBoundaryExcluded BALL CENTER 0 RADII 0 L-boundarySize
#geometry for impulse initiation in MD region
GEOMETRY mdImpulseGeom BALL CENTER 0 RADII 0 sizeMD*r0
# small zone where to maintain to avoid jump
GEOMETRY SZ-left BALL CENTER -L RADII 0 (boundarySize)/2.0
GEOMETRY SZ-right BALL CENTER L RADII 0 (boundarySize)/2.0
#fe zone left
GEOMETRY fe-leftGeom BALL CENTER -L+bridgingSize+boundarySize-L2/2 RADII 0 L2/2
#fe zone left without bridging zone
GEOMETRY fe-leftWoutBZGeom CUBE BBOX -L-L2/2 -L
#fe zone right
GEOMETRY fe-rightGeom BALL CENTER L-bridgingSize-boundarySize+L2/2 RADII 0 L2/2
#geometry for bridging zone boundary on left
GEOMETRY BZboundary-left BALL CENTER -L+(boundarySize)/2.0 RADII 0 (boundarySize)/2.0
#geometry for bridging zone on left
GEOMETRY BZ-left BALL CENTER -L+boundarySize+(bridgingSize)/2.0 RADII 0 (bridgingSize)/2.0
#geometry in bridging left where to evaluate temperature
GEOMETRY BZ-leftinterface BALL CENTER -L+boundarySize RADII 0 sizeFE/2.0
#geometry in bridging left where to evaluate temperature
GEOMETRY BZ-leftblock BALL CENTER -L+boundarySize+(bridgingSize)/2.0 RADII 0 (bridgingSize)/2.0-sizeFE/2
#geometry for bridging zone boundary on right
GEOMETRY BZboundary-right BALL CENTER L-(boundarySize)/2.0 RADII 0 (boundarySize)/2.0
#geometry for bridging zone on right
GEOMETRY BZ-right BALL CENTER L-boundarySize-(bridgingSize)/2.0 RADII 0 (bridgingSize)/2.0
#geometry in bridging right where to evaluate temperature
GEOMETRY BZ-rightinterface BALL CENTER L-boundarySize RADII 0 sizeFE/2.0
#geometry in bridging left where to evaluate temperature
GEOMETRY BZ-rightblock BALL CENTER L-boundarySize-(bridgingSize)/2.0 RADII 0 (bridgingSize)/2.0-sizeFE/2
GEOMETRY total_boundary UNION IDS BZboundary-left BZboundary-right
endSection
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