def get_p_axis(self):
totalizator = [
0, 0, 0
] #each of the indexes refer to an axis of the cartesian space
for line in self.mol_file: #run through the file searching for values near 0 'zero'
data = line.split()
if len(
data
) >= 4: #it is agreed that the lines must have this length and all the values should be numbers
if not is_number(data[1]): continue
if not is_number(data[2]): continue
if not is_number(data[3]): continue
axis = [('X', 0, abs(float(data[1]))),
('Y', 1, abs(float(data[2]))),
('Z', 2, abs(float(data[3])))]
temp = sorted(axis, key=lambda eixo: eixo[2])
totalizator[temp[0][1]] += 1
greater = 0
for i in range(len(totalizator)):
if totalizator[i] > totalizator[greater]:
greater = i
return self.axis_enum[greater]
def get_biggest_coordinate(self):#get the biggest coordinate of any atom in a molucule in any axis
biggest_ = 0
for line in self.mol_file :
if len(line.split()) >= 4 :
x = abs(float(line.split()[1])) if is_number(line.split()[1])else ""
y = abs(float(line.split()[2])) if is_number(line.split()[2])else ""
z = abs(float(line.split()[3])) if is_number(line.split()[3])else ""
if x == "" or y == "" or z == "" :#do not compute invalid lines
continue
if biggest_ < x :
biggest_ = x
if biggest_ < y :
biggest_ = y
if biggest_ < z:
biggest_ = z
return biggest_
def get_biggest_coordinate(mol_file):#get the biggest coordinate of any atom in a molucule in any axis
biggest_ = 0
for line in mol_file :
if len(line.split()) >= 4 :
x = abs(float(line.split()[1])) if is_number(line.split()[1])else ""
y = abs(float(line.split()[2])) if is_number(line.split()[2])else ""
z = abs(float(line.split()[3])) if is_number(line.split()[3])else ""
if x == "" or y == "" or z == "" :#do not compute invalid lines
continue
if biggest_ < x :
biggest_ = x
if biggest_ < y :
biggest_ = y
if biggest_ < z:
biggest_ = z
return biggest_
def get_p_axis(mol_file):
totalizator = [0,0,0]#each of the indexes refer to an axis of the cartesian space
index_ = 0
for line in mol_file :#run through the file searching for values near 0 'zero'
if len(line.split()) >= 4 :
x = abs(float(line.split()[1])) if is_number(line.split()[1])else ""
y = abs(float(line.split()[2])) if is_number(line.split()[2])else ""
z = abs(float(line.split()[3])) if is_number(line.split()[3])else ""
if x == "" or y == "" or z == "" :#do not compute invalid lines
continue
index_ = 0 if x < y and x < z else 1 if y < z and y < x else 2#the smaller one is the winner
totalizator[index_] += 1#and is incremented
if totalizator[0] > totalizator[1] :#return the string representing the axis that is perpendicular to the plane of the molucule
if totalizator[0] > totalizator[2] :
return 'BXLAO'
else :
return 'BZLAO'
elif totalizator[1] > totalizator[2]:
return 'BYLAO'
else :
return 'BZLAO'
def get_p_axis(self):
totalizator = [0, 0, 0]#each of the indexes refer to an axis of the cartesian space
for line in self.mol_file :#run through the file searching for values near 0 'zero'
data = line.split()
if len(data) >= 4:#it is agreed that the lines must have this length and all the values should be numbers
if not is_number(data[1]) : continue
if not is_number(data[2]) : continue
if not is_number(data[3]) : continue
axis = [
('X', 0, abs(float(data[1]))),
('Y', 1, abs(float(data[2]))),
('Z', 2, abs(float(data[3])))]
temp = sorted(axis, key=lambda eixo:eixo[2] )
totalizator[temp[0][1]] += 1
greater = 0
for i in range(len(totalizator)):
if totalizator[i] > totalizator[greater]:
greater = i
return self.axis_enum[greater]