import scipy as Sci import scipy.linalg from visual import * import functions as fun import time from config import * from time import clock import datetime # record current time now = datetime.datetime.now() time = now.strftime("%Y-%m-%d %H:%M") # initialize simulation fun.initializeFiles() initPos = fun.initPos() initVelo = fun.initVelo(initPos) # initialize visualization with vpython fun.initializeBox() balls = [] for i in range(0, NUMBER_PARTICLES): balls.append(sphere(pos=initPos[i], radius=0.05)) # perform calcuations for first integration step eKin = (initVelo ** 2).sum() * 0.5 initialForce, ePot = fun.computeForce(initPos) eTot = eKin + ePot currVelo = initVelo currPos = initPos currF = initialForce
import numpy as np import scipy as sci import functions as fun import visual as vis from config import* fileNamePosition = "MC_500_positions.txt" fileNameEnergy = "MC_500_energies.txt" fun.initializeFilesMC(fileNamePosition,fileNameEnergy) positions = np.zeros((NUMBER_PARTICLES,3)) positions = fun.initPos() accepted = 0. rejected = 0. monitorRatio = [] currentEnergy = 0. trialEnergy = 0. #initialize visualization with vpython fun.initializeBox() balls = [] for i in range(0,NUMBER_PARTICLES): balls.append(vis.sphere(pos = positions[i], radius = 0.05)) #initialize storage array for energy energy = np.zeros(NUMBER_STEPS) #start Metropolis Monte Carlo for i in range(0,NUMBER_STEPS): trialAtom = np.random.random_integers(0,NUMBER_PARTICLES-1)
import numpy as np import scipy as sci import functions as fun import visual as vis from config import * fileNamePosition = "MC_500_positions.txt" fileNameEnergy = "MC_500_energies.txt" fun.initializeFilesMC(fileNamePosition, fileNameEnergy) positions = np.zeros((NUMBER_PARTICLES, 3)) positions = fun.initPos() accepted = 0. rejected = 0. monitorRatio = [] currentEnergy = 0. trialEnergy = 0. #initialize visualization with vpython fun.initializeBox() balls = [] for i in range(0, NUMBER_PARTICLES): balls.append(vis.sphere(pos=positions[i], radius=0.05)) #initialize storage array for energy energy = np.zeros(NUMBER_STEPS) #start Metropolis Monte Carlo for i in range(0, NUMBER_STEPS): trialAtom = np.random.random_integers(0, NUMBER_PARTICLES - 1)
import scipy as Sci import scipy.linalg from visual import * import functions as fun import time from config import * from time import clock import datetime #record current time now = datetime.datetime.now() time = now.strftime("%Y-%m-%d %H:%M") #initialize simulation fun.initializeFiles() initPos = fun.initPos() initVelo = fun.initVelo(initPos) #initialize visualization with vpython fun.initializeBox() balls = [] for i in range(0, NUMBER_PARTICLES): balls.append(sphere(pos=initPos[i], radius=0.05)) #perform calcuations for first integration step eKin = (initVelo**2).sum() * 0.5 initialForce, ePot = fun.computeForce(initPos) eTot = eKin + ePot currVelo = initVelo currPos = initPos currF = initialForce