如何插入方程到Python脚本从txt文件和生成另一个文件？[重复]

Question

我再次问这个问题，因为我还没有为我的问题找到一个明确的答案。

我有一组方程式：

ref_energy = (K-(C/2)comp(a)) + C/2
form_E2 = relaxed_E_per_atom - ref_energy(comp_x)

我需要一个python脚本使用这两个等式使用txt文件中的值来生成另一个x和y列的值，将绘制这些值。

这是我的txt文件的前几行。config是与四个值关联的结构的名称

comp(a),form_E,comp_x,relaxed_E_per_atom
0,0,0,-8.15382173
1,0,0.33333333,-5.25358563
0.5,0.18614484,0.2,-6.33922213
0.5,-0.69658919,0.2,-6.69231575
0.5,-0.70549249,0.2,-6.69587707

下面是我的脚本，但我不断收到错误，如

Traceback (most recent call last):
  File "attempt_#2.py", line 80, in <module>
    x.append(float(row[0]))
ValueError: could not convert string to float: 'comp(a)'

我假设x值不是configname中的数值，但不确定。

#!/bin/env/python
import numpy as np
import matplotlib.pyplot as plt 
import csv

Columns = 'configname,comp(a),form_E,comp_x,relaxed_E_per_atom'.split(',')
testdata ='''\
comp(a),form_E,comp_x,relaxed_E_per_atom
0,0,0,-8.15382173
1,0,0.33333333,-5.25358563
0.5,0.18614484,0.2,-6.33922213
0.5,-0.69658919,0.2,-6.69231575
0.5,-0.70549249,0.2,-6.69587707
'''

reader = csv.DictReader(StringIO(testdata))
desired_cols = (tuple(row[col] for col in columns) for row in reader)   
x=[]
y=[]
K=-2.69028905
C=-32.65176322
with open('values2.txt','r') as csvfile:
        points = csv.reader(csvfile,delimiter=',')
        for row in points:
            x.append(float(row[0]))
            y.append(float(row[1]))
allpoints=np.loadtxt('hmm.csv',delimiter=',')
ref_energy = (Kend-(Cend/2))*comp(a) + Cend/2
form_E = relaxed_E_per_atom-ref_energy(comp_x)
plt.scatter(x,y, label='Energy')
plt.xlabel('Composition KxC',fontsize=24)
plt.ylabel('Formation Energy per carbon (eV)',fontsize=18)
plt.title('Convex Hull Potassium Graphite')
plt.xticks(fontsize=20)
plt.yticks(fontsize=20)
plt.tight_layout()
plt.ylim(-0.08,0)
plt.xlim(0,1.01)
plt.show()

Answer 1

跳过第一排

with open('values2.txt','r') as csvfile:
        points = csv.reader(csvfile,delimiter=',')
        next(points)
        for row in points:
            x.append(float(row[0]))
            y.append(float(row[1]))