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BH_50_graphs_2D.py
102 lines (87 loc) · 3.7 KB
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BH_50_graphs_2D.py
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#!/usr/bin/env python
#################################################################
## Notes: Format will be as follows on the line below:
## Pt SecondElement PercentPt AlloySize PEPerAtom
#################################################################
from matplotlib import pyplot
import pylab
from mpl_toolkits.mplot3d import Axes3D
import numpy as np
import matplotlib.pyplot as plt
def makeGraphs(makePictures=False):
baseFile = open('bestEnergiesPerAlloy.txt', mode = 'r')
lines = []
for line in baseFile:
group = line.split()
lines.append(group)
ptPercent25 = [element for element in lines if element[2]=='50']
Pt25Ag75 = [element for element in ptPercent25 if element[1]=='Ag']
Pt25Au75 = [element for element in ptPercent25 if element[1]=='Au']
Pt25Cu75 = [element for element in ptPercent25 if element[1]=='Cu']
Pt25Ir75 = [element for element in ptPercent25 if element[1]=='Ir']
Pt25Ni75 = [element for element in ptPercent25 if element[1]=='Ni']
Pt25Pd75 = [element for element in ptPercent25 if element[1]=='Pd']
Pt25Rh75 = [element for element in ptPercent25 if element[1]=='Rh']
Pt25Ag75.sort(key=lambda x: int(x[3]))
Pt25Au75.sort(key=lambda x: int(x[3]))
Pt25Cu75.sort(key=lambda x: int(x[3]))
Pt25Ir75.sort(key=lambda x: int(x[3]))
Pt25Ni75.sort(key=lambda x: int(x[3]))
Pt25Pd75.sort(key=lambda x: int(x[3]))
Pt25Rh75.sort(key=lambda x: int(x[3]))
Ag75xyz, Au75xyz, Cu75xyz, Ir75xyz, Ni75xyz, Pd75xyz, Rh75xyz = [],[],[],[],[],[],[]
for element in range(len(Pt25Ag75)):
Ag75xyz.append([int(Pt25Ag75[element][3]),Pt25Ag75[element][1],float(Pt25Ag75[element][4])])
Au75xyz.append([int(Pt25Au75[element][3]),Pt25Au75[element][1],float(Pt25Au75[element][4])])
Cu75xyz.append([int(Pt25Cu75[element][3]),Pt25Cu75[element][1],float(Pt25Cu75[element][4])])
Ir75xyz.append([int(Pt25Ir75[element][3]),Pt25Ir75[element][1],float(Pt25Ir75[element][4])])
Ni75xyz.append([int(Pt25Ni75[element][3]),Pt25Ni75[element][1],float(Pt25Ni75[element][4])])
Pd75xyz.append([int(Pt25Pd75[element][3]),Pt25Pd75[element][1],float(Pt25Pd75[element][4])])
Rh75xyz.append([int(Pt25Rh75[element][3]),Pt25Rh75[element][1],float(Pt25Rh75[element][4])])
for element in range(len(Ag75xyz)):
Ag75xyz[element][1] = 0
Au75xyz[element][1] = 1
Cu75xyz[element][1] = 2
Ir75xyz[element][1] = 3
Ni75xyz[element][1] = 4
Pd75xyz[element][1] = 5
Rh75xyz[element][1] = 6
x1,x2,x3,x4,x5,x6,x7 = [],[],[],[],[],[],[]
y1,y2,y3,y4,y5,y6,y7 = [],[],[],[],[],[],[]
z1,z2,z3,z4,z5,z6,z7 = [],[],[],[],[],[],[]
for element in range(len(Ag75xyz)):
x1.append(Ag75xyz[element][0])
y1.append(Ag75xyz[element][1])
z1.append(Ag75xyz[element][2])
x2.append(Au75xyz[element][0])
y2.append(Au75xyz[element][1])
z2.append(Au75xyz[element][2])
x3.append(Cu75xyz[element][0])
y3.append(Cu75xyz[element][1])
z3.append(Cu75xyz[element][2])
x4.append(Ir75xyz[element][0])
y4.append(Ir75xyz[element][1])
z4.append(Ir75xyz[element][2])
x5.append(Ni75xyz[element][0])
y5.append(Ni75xyz[element][1])
z5.append(Ni75xyz[element][2])
x6.append(Pd75xyz[element][0])
y6.append(Pd75xyz[element][1])
z6.append(Pd75xyz[element][2])
x7.append(Rh75xyz[element][0])
y7.append(Rh75xyz[element][1])
z7.append(Rh75xyz[element][2])
plt.title("Basin Hopping: 50% Platinum")
plt.plot(x1,z1,label="Silver")
plt.plot(x2,z2,label="Gold")
plt.plot(x3,z3,label="Copper")
plt.plot(x4,z4,label="Iridium")
plt.plot(x5,z5,label="Nickel")
plt.plot(x6,z6,label="Palladium")
plt.plot(x7,z7,label="Rhodium")
plt.xlabel('# of Atoms')
plt.ylabel('PE per Atom')
#plt.legend()
plt.show()
plt.autoscale_view()
makeGraphs(True)