[dev] not seeing energy in pose row for new energy term in design

[Anonymous]

Hi all,

I made an EnergyMethod to add a few new energy terms and am trying to use them in fixbb. However, for two of these terms, the ‘pose’ row shows only 0, even though the individual position rows show non-zero values that sum to non-zero. This is how I set my terms in the emap:

void OccSASABasedEnergy::residue_energy(core::conformation::Residue const & rsd,

core::pose::Pose const & pose, EnergyMap & emap) const {

/**

* do math

*/



emap[my_term_1] += value_1;

emap[my_term_2] += value_2;

emap[my_term_3] += value_3;

//  ...



}

What might be causing me to see energies in the individual residue rows but not in the pose row of the output *0001.pdb?

EDIT: attached screanshot of table copied from end of 0001.pdb file.

[Anonymous]

Update: this seems to only be a problem for files that contain protein and DNA. If I remove the DNA, those terms show up just fine in the pose row. Any thoughts on why certain terms might not be getting summed correctly if I have DNA in the pdb?

 

Edit: at minimum, I would really like to know where the pose energies get computed.

[Anonymous]

Update: this seems to only be a problem for files that contain protein and DNA. If I remove the DNA, those terms show up just fine in the pose row. Any thoughts on why certain terms might not be getting summed correctly if I have DNA in the pdb?

 

Edit: at minimum, I would really like to know where the pose energies get computed.

[Anonymous]

Update: this seems to only be a problem for files that contain protein and DNA. If I remove the DNA, those terms show up just fine in the pose row. Any thoughts on why certain terms might not be getting summed correctly if I have DNA in the pdb?

 

Edit: at minimum, I would really like to know where the pose energies get computed.

[Author]

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