-
Notifications
You must be signed in to change notification settings - Fork 0
/
results.py
180 lines (162 loc) · 5.42 KB
/
results.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
from collections import defaultdict
import units
class Reports(object):
def __init__(self):
self.data = defaultdict(list)
self.keys = self.data.keys()
self.n = 0
def add(self, charges):
#self.data['Name'].append(charges.name)
self.data['RMSD'.ljust(10, ' ')].append(charges.rmsd)
self.data['RMAE'.ljust(10, ' ')].append(charges.rmad)
self.data['R2'.ljust(10, ' ')].append(charges.R2)
self.data['Max. Error'.ljust(10, ' ')].append(charges.max_error)
a, da, b, db = charges.ab
self.data['alpha'.ljust(10, ' ')].append(a)
self.n += 1
def add_whatever(self, key, value):
self.data[key].append(value)
def __str__(self):
num = len(self.data.keys())
s = ''
j = 0
for key in self.data.keys():
j += 1
if not j == num:
s += '%s & ' % key
else:
s += '%s\\\\ \n\\hline \n' % key
for i in xrange(self.n):
j = 0
for key, values in self.data.items():
j += 1
if key == 'name':
s += '%s & ' % values[i].ljust(20, ' ')
continue
try:
value_str = '%.3f' % values[i]
except TypeError:
value_str = '%s' % values[i]
value_str = value_str.ljust(10, ' ')
if not j == num:
s += '%s & ' % value_str
else:
s += '%s' % value_str
s += '\\\\ \n'
return s
class Report(object):
def __init__(self, name=None, charges=None):
self.name = name
self.rmsd = charges.rmsd
self.max_error = charges.max_error
self.rmad = charges.rmad
self.R2 = charges.R2
self.a, self.da, self.b, self.db = charges.ab
self.data = {
'rmsd': self.rmsd,
'max error': self.max_error,
'rmad': self.rmad,
'R2': self.R2,
'alpha': self.a,
}
def __repr__(self):
s = '%s\nrmsd = %.3f kcal/mol\nmax error = %.3f kcal/mol\nrmad = %.3f\ny = (%.3f +/- %.3f) * b + %.3f +/- %.3f\nR2 = %.3f\n' \
% (self.name, self.rmsd, self.max_error, self.rmad, self.a, self.da, self.b, self.db, self.R2)
return s
class Results(object):
def __init__(self, ref_multipoles=None):
self.charges = []
self.multipoles = []
self.rmsd = []
if ref_multipoles:
self.add_reference(ref_multipoles)
self.extra = []
def add_reference(self, ref_multipoles):
self.multipoles.append(ref_multipoles)
def add(self, o, name=None, qnames=None):
try:
rmsd = o.rmsd
except:
rmsd = 0.
charges = o.charges.copy()
charges['RMSD'] = rmsd
if name is None:
charges['name'] = o.molecule.name
else:
charges['name'] = name
multipoles = o.multipoles.copy()
multipoles['RMSD'] = rmsd
if name is None:
multipoles['name'] = o.molecule.name
else:
multipoles['name'] = name
if len(self.charges) == 0:
self.qnames = charges.keys()
self.mnames = sorted(multipoles.keys())
if qnames:
self.qnames = qnames
self.charges.append(charges)
self.multipoles.append(multipoles)
self.rmsd.append(rmsd)
def add_extra(self, ep, name):
extra = {}
extra['a name'] = name
for atom, geom in ep.items():
extra['%s-d' % atom] = geom['distance']
extra['%s-a' % atom] = geom['angle']
self.extra.append(extra)
def tabular(self, names, dicts):
a = ''
for name in names:
a += '%s' % name
for d in dicts:
try:
a += ' %.3f' % d[name]
except KeyError:
a += ' 0.0'
a += '\n'
return a
def latex(self, names, dicts):
s = ''
rec = ''
for d in dicts:
title = ''
#for n in sorted(names):
for n in names:
nn = n
for _ in range(10-len(n)): nn += ' '
title += '& %s ' % nn
title += '\\\\ \n'
if not title == rec:
s += title
rec = title
#for n in sorted(names):
for n in names:
try:
ss = '%.4f' % d[n]
except KeyError:
ss = '--'
except TypeError:
ss = '%.10s' % d[n]
for _ in range(10-len(ss)): ss += ' '
s += '& %s ' % ss
s += '\\\\ \n'
return s
def __str__(self):
start = '\\begin{table}\n\\begin{tabular}{ccccccccccccccc}\n'
end = '\\end{tabular}\n\\caption{PBE/def2-SV(P)+d}\n\end{table}\n'
s = ''
s += 'charges:\n'
#s += start
s += self.latex(self.qnames, self.charges)
#s += end
#s += start
s += 'multipoles:\n'
s += self.latex(self.mnames, self.multipoles)
#s += end
if self.extra:
s += 'extra points:\n'
#s += start
s += self.latex(sorted(self.extra[0].keys()), self.extra)
#s += end
return s