mo8it/ReCo.jl
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Code Issues Releases Activity

Added eigvals_ratio for centers

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Mo8it 2022-01-30 14:45:22 +01:00
parent fd83c13333
commit 946e646594
1 changed files with 56 additions and 23 deletions
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79
src/Shape.jl
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@ -22,8 +22,8 @@ function project_back_from_unit_circle(θ::Real, half_box_len::Real)
end end
function center_of_mass_from_proj_sums( function center_of_mass_from_proj_sums(
x_proj_sum::SVector{2,R}, y_proj_sum::SVector{2,R}, half_box_len::R x_proj_sum::SVector{2,<:Real}, y_proj_sum::SVector{2,<:Real}, half_box_len::Real
) where {R<:Real} )
# Prevent for example atan(1e-16, 1e-15) != 0 with rounding # Prevent for example atan(1e-16, 1e-15) != 0 with rounding
digits = 5 digits = 5
@ -47,9 +47,7 @@ function center_of_mass_from_proj_sums(
return SVector(COM_x, COM_y) return SVector(COM_x, COM_y)
end end
function center_of_mass( function center_of_mass(centers::AbstractVector{SVector{2,<:Real}}, half_box_len::Real)
centers::AbstractVector{SVector{2,R}}, half_box_len::R
) where {R<:Real}
x_proj_sum = SVector(0.0, 0.0) x_proj_sum = SVector(0.0, 0.0)
y_proj_sum = SVector(0.0, 0.0) y_proj_sum = SVector(0.0, 0.0)
@ -74,8 +72,8 @@ function center_of_mass(particles::AbstractVector{Particle}, half_box_len::Real)
end end
function gyration_tensor( function gyration_tensor(
particles::AbstractVector{Particle}, half_box_len::R, COM::SVector{2,R} particles::AbstractVector{Particle}, half_box_len::Real, COM::SVector{2,<:Real}
) where {R<:Real} )
S11 = 0.0 S11 = 0.0
S12 = 0.0 S12 = 0.0
S22 = 0.0 S22 = 0.0
@ -91,23 +89,58 @@ function gyration_tensor(
return LA.Hermitian(SMatrix{2,2}(S11, S12, S12, S22)) return LA.Hermitian(SMatrix{2,2}(S11, S12, S12, S22))
end end
function gyration_tensor(particles::AbstractVector{Particle}, half_box_len::Real) function gyration_tensor(
COM = center_of_mass(particles, half_box_len) centers::AbstractVector{SVector{2,<:Real}}, half_box_len::Real, COM::SVector{2,<:Real}
)
S11 = 0.0
S12 = 0.0
S22 = 0.0
for c in centers
shifted_c = ReCo.restrict_coordinates(c - COM, half_box_len)
S11 += shifted_c[1]^2
S12 += shifted_c[1] * shifted_c[2]
S22 += shifted_c[2]^2
end
return LA.Hermitian(SMatrix{2,2}(S11, S12, S12, S22))
end
function gyration_tensor(
particles_or_centers::Union{AbstractVector{Particle},AbstractVector{SVector{2,<:Real}}},
half_box_len::Real,
)
COM = center_of_mass(particles_or_centers, half_box_len)
return gyration_tensor(particles, half_box_len, COM) return gyration_tensor(particles, half_box_len, COM)
end end
function gyration_tensor_eigvals_ratio( function eigvals_ratio(matrix)
particles::AbstractVector{Particle}, half_box_len::Real ev = LA.eigvals(matrix) # Eigenvalues are sorted
)
g_tensor = gyration_tensor(particles, half_box_len)
ev = LA.eigvals(g_tensor) # Eigenvalues are sorted
return abs(ev[1] / ev[2]) return abs(ev[1] / ev[2])
end end
function gyration_tensor_eigvals_ratio(
particles_or_centers::Union{AbstractVector{Particle},AbstractVector{SVector{2,<:Real}}},
half_box_len::Real,
)
g_tensor = gyration_tensor(particles_or_centers, half_box_len)
return eigvals_ratio(g_tensor)
end
function gyration_tensor_eigvals_ratio(
particles_or_centers::Union{AbstractVector{Particle},AbstractVector{SVector{2,<:Real}}},
half_box_len::Real,
COM::SVector{2,<:Real},
)
g_tensor = gyration_tensor(particles_or_centers, half_box_len, COM)
return eigvals_ratio(g_tensor)
end
function gyration_tensor_eigvecs( function gyration_tensor_eigvecs(
particles::AbstractVector{Particle}, half_box_len::R, COM::SVector{2,R} particles::AbstractVector{Particle}, half_box_len::Real, COM::SVector{2,<:Real}
) where {R<:Real} )
g_tensor = gyration_tensor(particles, half_box_len, COM) g_tensor = gyration_tensor(particles, half_box_len, COM)
eig_vecs = LA.eigvecs(g_tensor) eig_vecs = LA.eigvecs(g_tensor)
@ -118,13 +151,13 @@ function gyration_tensor_eigvecs(
end end
function elliptical_distance( function elliptical_distance(
v::SVector{2,R}, v::SVector{2,<:Real},
COM::SVector{2,R}, COM::SVector{2,<:Real},
gyration_tensor_eigvec_to_smaller_eigval::SVector{2,R}, gyration_tensor_eigvec_to_smaller_eigval::SVector{2,<:Real},
gyration_tensor_eigvec_to_bigger_eigval::SVector{2,R}, gyration_tensor_eigvec_to_bigger_eigval::SVector{2,<:Real},
elliptical_a_b_ratio::R, elliptical_a_b_ratio::Real,
half_box_len::R, half_box_len::Real,
) where {R<:Real} )
v′ = ReCo.restrict_coordinates(v - COM, half_box_len) v′ = ReCo.restrict_coordinates(v - COM, half_box_len)
x = LA.dot(v′, gyration_tensor_eigvec_to_bigger_eigval) x = LA.dot(v′, gyration_tensor_eigvec_to_bigger_eigval)