GPU_Accelerated_Absorption_Sim/example_headless.py at main · MathWalsh/GPU_Accelerated_Absorption_Sim · GitHub

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# Copyright (c) 2021 Charlie Callahan

# Permission is hereby granted, free of charge, to any person obtaining
# a copy of this software and associated documentation files (the
# "Software"), to deal in the Software without restriction, including
# without limitation the rights to use, copy, modify, merge, publish,
# distribute, sublicense, and/or sell copies of the Software, and to
# permit persons to whom the Software is furnished to do so, subject to
# the following conditions:

# The above copyright notice and this permission notice shall be
# included in all copies or substantial portions of the Software.

# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
# EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
# MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
# NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
# LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
# OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
# WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

import os
os.environ["GAAS_OCL_DEVICE"] = '0' #set to the device number you want to use if you have multiple GPUs
import sys
import matplotlib.pyplot as plt
import numpy as np
import time
import published_validation.hapiValidationFunctions as hvf
import gaas_ocl as gs

startWavenum = 7200
endWavenum = 7600
wavenumStep = 0.001 #wavenums per simulation step
mol = 'CH4' #molecule name
iso = 1 #isotopologue num
T = 300 #K
P = 1.0 #atm
conc = 0.02
#pathlength is assumed to be 1cm, if you want to use a different pathlenth, scale the absorbance by pl_cm

cwd = os.path.dirname(os.path.realpath(__file__))
if sys.platform == 'win32' or sys.platform == 'win64':
    gaasDirPath = cwd + "\\gaasDir\\"
else:
    gaasDirPath = cwd + "/gaasDir/"

if sys.platform == 'win32' or sys.platform == 'win64':
    dbdir = cwd + "\\DBDir\\"
else:
    dbdir = cwd + "/DBDir/"

if (not os.path.isdir(gaasDirPath)):
    #need to make gaas directory
    os.mkdir(gaasDirPath)

if (not os.path.isdir(dbdir)):
    #need to make database directory
    os.mkdir(dbdir)

#initialize GAAS and create GAAS database file for the wavenumber range and molecule you want to simulate
#This needs to be called once for each molecule/isotope you want to simulate.
#Once GAAS binary files are generated, they can be re-used by different runs for the same molecule/isotope.
absDB = gs.gen_abs_db(mol,iso,startWavenum,endWavenum,dbdir,0,loadFromHITRAN=True)
                           #(tempK, pressureAtm, conc,  wavenumRes, startWavenum, endWavenum, moleculeID)

print("Running HAPI simulation...\n")
t0 = time.time()
nus_h,coefs_h = hvf.runHAPI(T, P, conc, wavenumStep, startWavenum, endWavenum, mol, iso,'DBDir')
t0_h = time.time()

t1 = time.time()
nus, coefs = gs.simVoigt(T,P,conc,wavenumStep,startWavenum,endWavenum,mol,iso,absDB,gs.get_tips_calc(mol,iso))

print("GAAS sim time: ",time.time()-t1)
print("HAPI sim time: ",t0_h-t0)

def getError(nus_h,coefs_h,nus_g,coefs_g):
    err = 0
    sum = 0
    for i in range(len(coefs_h)):
        err+=abs(coefs_h[i]-coefs_g[i])
        sum+=coefs_h[i]
    return err/sum

print("Simulation error (should be a small number) = ",getError(nus_h,coefs_h,nus,coefs)*100,"%")