threaded_count.py

#ParallelScreen.py


#Region: Imports

import itertools;
import time;

import smact

from multiprocessing import Pool;

#EndRegion


#Region: Functions

def _Kernel(elementList):
    combinationCount = 0;
    chargeNeutralCount = 0;
    paulingSensibleCount = 0;
    
    electronegativities = [element.pauling_eneg for element in elementList];

    
    for oxidationStates in itertools.product(*[element.oxidation_states for element in elementList]):
        combinationCount = combinationCount + 1;
        
        ret1, ret2 = smact.charge_neutrality(oxidationStates, threshold = 1);
        
        if ret1:
            chargeNeutralCount = chargeNeutralCount + 1;
            if smact.pauling_test(oxidationStates, electronegativities):
                paulingSensibleCount = paulingSensibleCount + 1;
    
    return (combinationCount, chargeNeutralCount, paulingSensibleCount);

#EndRegion


#Region: Main

#COMMENT: When using multiprocessing, the "main" code *must* be enclosed in this block - otherwise, bad things happen (at least, they do on Windows...).

if __name__ == "__main__":
    elementList = smact.ordered_elements(1, 100);

    startTime = time.time();
    
    searchPrimitives = [smact.Element(element) for element in elementList];

    threadPool = Pool(4);
    
    #COMMENT: The mapping function returns a tuple of counts, and the list of these generated by Pool.map() needs to be summed at the end; this isn't great, but it's probably better than shared state.

    result = threadPool.map(_Kernel, itertools.combinations(searchPrimitives, 4), 100);
    
    #COMMENT: To see whether or not multithreading makes a difference, we can also try the equivalent single-thread code.
    
    #result = [_Kernel(argument) for argument in itertools.combinations(searchPrimitives, 4)];

    combinationCount = sum(count1 for count1, count2, count3 in result);
    chargeNeutralCount = sum(count2 for count1, count2, count3 in result);
    paulingSensibleCount = sum(count3 for count1, count2, count3 in result);

    totalTime = time.time() - startTime;

    print("Enumeration: {0:.2f} s".format(totalTime));
    print("Combinations: {0}".format(combinationCount));
    print("Charge neutral: {0}".format(chargeNeutralCount));
    print("Pauling sensible: {0}".format(paulingSensibleCount));

    print("");

#EndRegion