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2.0.1
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simplex.py
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## \example gsl/simplex.py
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## The IMP::gsl::Simplex optimizer is a local optimizer that does not require derivatives.
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import
IMP,
IMP.test
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import
IMP.core
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import
IMP.gsl
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import
IMP.algebra
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m=
IMP.Model
()
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# create two particles to optimize
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d0=
IMP.core.XYZ.setup_particle
(
IMP.Particle
(m),
IMP.algebra.Vector3D
(0,0,0))
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d1=
IMP.core.XYZ.setup_particle
(
IMP.Particle
(m),
IMP.algebra.Vector3D
(3,4,5))
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d0.set_coordinates_are_optimized(
True
)
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d1.set_coordinates_are_optimized(
True
)
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# restrain their distance to be 1
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dist=
IMP.core.DistanceRestraint
(
IMP.core.Harmonic
(1, 1), d0, d1)
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m.add_restraint(dist)
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opt =
IMP.gsl.Simplex
(m)
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opt.set_minimum_size(.000001)
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opt.set_initial_length(1)
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# probably more steps than are needed
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e = opt.optimize(1000000)
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print
IMP.core.get_distance
(d0, d1)