Commit 4d2d8b63 authored by David M. Rogers's avatar David M. Rogers
Browse files

Fixed bugs.

parent 762e70ed

map_fn.py

+2 −8
Original line number Diff line number Diff line
@@ -19,11 +19,7 @@ def insert_loop(tname): 
        fname = None

        for fname, name, f in tar_iter(tname, extension):

            job = project.open_job(statepoint = {'real_id':name})

            try:

            map_fn(job, f)

            except:

                print("Bad file: {}".format(fname))

                continue

        if fname is None:

            print("No %s files found in %s."%(extension, tname))
@@ -37,9 +33,7 @@ def main(argv): 


    with MPICommExecutor(MPI.COMM_WORLD, root=0) as executor:

      if executor is not None:

        ret = list(executor.map(insert_loop, shards))



    return ret

        return list(executor.map(insert_loop, shards))



if __name__ == "__main__":

    import sys

run.py

+11 −2
Original line number Diff line number Diff line 
from helpers import *

import numpy as np

newaxis = np.newaxis



receptor = '6WQF'

error_key = '%s_error'%receptor

score_key = '%s_score'%receptor

conf_key  = '%s_conf' %receptor

ctr_key   = '%s_ctr'  %receptor

dist_key  = '%s_dist' %receptor



map = lambda f, x: [f(y) for y in x]

ctr = np.array([-13.689,  -5.137, -20.640]) # ND of HSD41



class Tmp:

    def __init__(self):

        self.doc = {}



def add_score(job, f):

    #job = Tmp()



    en, conf = parse_dlg(f)

    if en > 100.0 or np.isnan(en) or np.isinf(en):

        job.doc[error_key] = 0
@@ -32,7 +40,8 @@ def add_score(job, f): 


    job.doc[score_key] = en

    job.doc[conf_key] = "\n".join(conf)

    job.doc[ctr_key]  = np.sum(x,0)/len(x)

    dr = np.sum(x,0)/len(x) - ctr

    job.doc[dist_key]  = np.sqrt(np.sum(dr*dr))



# extension : xvg, pdbqt

# map_fn : (job, file obj) -> ()

test.list

0 → 100644
+16 −0
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/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p10164.3.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p54245.9.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p36733.5.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p79955.9.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p122533.0.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p109426.7.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p11207.8.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p130646.8.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p12645.6.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p11758.7.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p132027.4.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p17892.2.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p91371.0.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p12174.6.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p66422.3.tgz

/gpfs/alpine/world-shared/bif128/6WQF_docked/160464/a20n06/p92591.7.tgz