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Re: [IMP-users] Returning original atom coordinates after sampling
- To: Help and discussion for users of IMP <imp-users@salilab.org>, Altair Hernández <altairch95@gmail.com>
- Subject: Re: [IMP-users] Returning original atom coordinates after sampling
- From: Ben Webb <ben@salilab.org>
- Date: Tue, 29 Mar 2022 14:43:58 -0700
On 3/29/22 9:50 AM, Altair Hernández wrote:
Is there any way that IMP returns the original atomic coordinates after
sampling?
You can store the configuration before sampling in an IMP::Configuration
object (or write it out as PDB/mmCIF/RMF) then restore the configuration
(or read the file back in) afterwards. See also
https://integrativemodeling.org/nightly/doc/ref/classIMP_1_1Configuration.html
Ben
--
ben@salilab.org https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle