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Re: [IMP-dev] CoordinateRestraint



On further thought, I have a slightly different suggestion for spherical restraint.

SphericalRestraint(Model*, ParticleIndex, FloatKeys keys, Floats center, ScoreFunc*);

The advantage of this is that you can use whatever coordinates you want for the restraint and however many you want. So you can also use it to restraint a single coordinate or a pair of coordinates.

I would suggest the constructor for DistanceRestraint be made to be similar.


On Dec 14, 2007, at 9:46 AM, Ben Webb wrote:

Daniel Russel wrote:
It seems entirely useless to me as written as it can only restrict
coordinates relative to the origin.

Hmm, you're absolutely right. I'd assumed that it could actually do
something useful, like restrict coordinates to a fixed value. So it's
entirely useless to me too.

I guess it was written to use the origin because systems like the NPC
are centered at the origin. But that's hardly very general.

I propose getting rid of it and
instead providing, as needed, SphericalDistanceRestraint (restraint
the distance from a fixed point), CoordinateRestraint (which restricts
a coordinate relative to a fixed value) etc. The names could use some
work.

My suggestion for SphericalDistanceRestraint (which is what I want) is: SphericalDistanceRestraint(Model*, ParticleIndex (or Particle*), Float
x, Float y, Float z, ScoreFunc *f);

Sounds fine to me.

	Ben
--
                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle
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