Hi Ananya,
I only seem to see a couple of missteps at the very end. First, the print
statement probably just prints about the last oTensor created. Then,
rampedParams should involve pcss, not pcs (i.e., scale all PCS terms).
I'm not sure this is the source of your problem though. If you want, you can
send me your script outside this list so that I can take a quick look.
Best,
Guillermo
Hi Guillermo,
I attempted to fix this by running the following script instead. I ran PCS data
that I had generated to be perfect, so it should be in alignment with the
reference structure. However, I am finding that this is not the case. I believe
that it is an error with how I am conceptualizing the code. I am first setting
up two different media, one for one set of PCS values and one for the other. I
have already determined the Da and Rh for each PCPS tensor.
After this, I use the create_RDCPot tool to set up the PCS values. To do this,
the files that I use have the combined intramolecular and intermolecular PCS
values. Is this where the error is? When I have multiple tensors I am unsure
how to set the intramolecular and intermolecular PCS values as two separate
files and how then to have the program interpret the intramolecular and
intermolecular components correctly for each of the different tensors.
Thank you!
***
from varTensorTools import create_VarTensor, calcTensor
media={}
for (medium, Da, Rh) in [('6D3', -7910.2, 0.192),
('RII', 11259.6, 0.269) ]:
oTensor = create_VarTensor(medium)
oTensor.setDaMax(1e5)
oTensor.setDa(Da)
oTensor.setRh(Rh)
media[medium]=oTensor
pass
from rdcPotTools import create_RDCPot
pcss = PotList('pcs')
for (medium, expt, file, scale) in \
[ ('6D3', 'pcs', 'PCS/6D3-combined.tbl', 1),
('RII', 'pcs', 'PCS/RII-combined.tbl', 1)
]:
pcs = create_RDCPot("%s_%s"%(medium,expt), file, media[medium])
pcs.setUseDistance(True)
pcs.setAveType('sum')
pcs.setShowAllRestraints(True)
pcs.setThreshold(0.02)
pcs.setScale(10)
pcss.append(pcs) # adding intermolecular PCSs as one of the energy terms
potList.append(pcss)
print(oTensor.Da(), oTensor.Rh())
rampedParams.append(MultRamp(1, 100, "pcs.setScale(VALUE)"))
########################################################################
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