Re: [IMP-dev] Removing particle storage in restraints

[Daniel Russel <>]

Indeed. I thought I put that in my email, but I guess I forgot :-) Actually, now, a restraint must implement it as it is a pure virtual method.

On Jan 17, 2009, at 3:45 AM, Keren Lasker wrote:

Daniel,

you mentioned in your original email:

"

if you used the default get_interacting_particles, (you are probably doing a bad thing), you would also have to add 

ParticlesList get_interacting_particles() const

{

  return ParticlesList(1, Particles(particles_begin(), particles_end()));

}

in your header.

"

The DOMINO optimizer is using get_interacting_particles to build the restraint graph of the particles. In addition, In assembler Frido and I use this function for analysis purposes.

If you are going a head with your change - can you please make sure that all of the existing restraints ( maybe except for non-bonded) implement this function?

thanks,

Keren.

On Jan 16, 2009, at 12:25 PM, Daniel Russel wrote:

Ben Webb wrote:

Daniel Russel wrote:

I had mentioned this a while ago and would like to bring it up again since now seems like a good time to deal with it: I would like to remove the particle storage in the Restraint base class.

Sounds reasonable to me. But why not go further and port existing restraints not by using the IMP_LIST macros but by giving them containers? Do you see any need for a restraint containing a particle list that a container would not fulfill?

No particular reason, just more work and requires actual interface changes. I'd be for it in general though.
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