aboutsummaryrefslogtreecommitdiff
path: root/src/GeneralizedPolynomial-Uniform/common/3d.cube.size6/evaluate-molecule.c
blob: ccbfa3bacdf3f9f160a700b1aab08c5f58e5411f (plain)
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
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
    coeffs->coeff_m2_m2_m2*data->data_m2_m2_m2
  + coeffs->coeff_m1_m2_m2*data->data_m1_m2_m2
  + coeffs->coeff_0_m2_m2*data->data_0_m2_m2
  + coeffs->coeff_p1_m2_m2*data->data_p1_m2_m2
  + coeffs->coeff_p2_m2_m2*data->data_p2_m2_m2
  + coeffs->coeff_p3_m2_m2*data->data_p3_m2_m2
  + coeffs->coeff_m2_m1_m2*data->data_m2_m1_m2
  + coeffs->coeff_m1_m1_m2*data->data_m1_m1_m2
  + coeffs->coeff_0_m1_m2*data->data_0_m1_m2
  + coeffs->coeff_p1_m1_m2*data->data_p1_m1_m2
  + coeffs->coeff_p2_m1_m2*data->data_p2_m1_m2
  + coeffs->coeff_p3_m1_m2*data->data_p3_m1_m2
  + coeffs->coeff_m2_0_m2*data->data_m2_0_m2
  + coeffs->coeff_m1_0_m2*data->data_m1_0_m2
  + coeffs->coeff_0_0_m2*data->data_0_0_m2
  + coeffs->coeff_p1_0_m2*data->data_p1_0_m2
  + coeffs->coeff_p2_0_m2*data->data_p2_0_m2
  + coeffs->coeff_p3_0_m2*data->data_p3_0_m2
  + coeffs->coeff_m2_p1_m2*data->data_m2_p1_m2
  + coeffs->coeff_m1_p1_m2*data->data_m1_p1_m2
  + coeffs->coeff_0_p1_m2*data->data_0_p1_m2
  + coeffs->coeff_p1_p1_m2*data->data_p1_p1_m2
  + coeffs->coeff_p2_p1_m2*data->data_p2_p1_m2
  + coeffs->coeff_p3_p1_m2*data->data_p3_p1_m2
  + coeffs->coeff_m2_p2_m2*data->data_m2_p2_m2
  + coeffs->coeff_m1_p2_m2*data->data_m1_p2_m2
  + coeffs->coeff_0_p2_m2*data->data_0_p2_m2
  + coeffs->coeff_p1_p2_m2*data->data_p1_p2_m2
  + coeffs->coeff_p2_p2_m2*data->data_p2_p2_m2
  + coeffs->coeff_p3_p2_m2*data->data_p3_p2_m2
  + coeffs->coeff_m2_p3_m2*data->data_m2_p3_m2
  + coeffs->coeff_m1_p3_m2*data->data_m1_p3_m2
  + coeffs->coeff_0_p3_m2*data->data_0_p3_m2
  + coeffs->coeff_p1_p3_m2*data->data_p1_p3_m2
  + coeffs->coeff_p2_p3_m2*data->data_p2_p3_m2
  + coeffs->coeff_p3_p3_m2*data->data_p3_p3_m2
  + coeffs->coeff_m2_m2_m1*data->data_m2_m2_m1
  + coeffs->coeff_m1_m2_m1*data->data_m1_m2_m1
  + coeffs->coeff_0_m2_m1*data->data_0_m2_m1
  + coeffs->coeff_p1_m2_m1*data->data_p1_m2_m1
  + coeffs->coeff_p2_m2_m1*data->data_p2_m2_m1
  + coeffs->coeff_p3_m2_m1*data->data_p3_m2_m1
  + coeffs->coeff_m2_m1_m1*data->data_m2_m1_m1
  + coeffs->coeff_m1_m1_m1*data->data_m1_m1_m1
  + coeffs->coeff_0_m1_m1*data->data_0_m1_m1
  + coeffs->coeff_p1_m1_m1*data->data_p1_m1_m1
  + coeffs->coeff_p2_m1_m1*data->data_p2_m1_m1
  + coeffs->coeff_p3_m1_m1*data->data_p3_m1_m1
  + coeffs->coeff_m2_0_m1*data->data_m2_0_m1
  + coeffs->coeff_m1_0_m1*data->data_m1_0_m1
  + coeffs->coeff_0_0_m1*data->data_0_0_m1
  + coeffs->coeff_p1_0_m1*data->data_p1_0_m1
  + coeffs->coeff_p2_0_m1*data->data_p2_0_m1
  + coeffs->coeff_p3_0_m1*data->data_p3_0_m1
  + coeffs->coeff_m2_p1_m1*data->data_m2_p1_m1
  + coeffs->coeff_m1_p1_m1*data->data_m1_p1_m1
  + coeffs->coeff_0_p1_m1*data->data_0_p1_m1
  + coeffs->coeff_p1_p1_m1*data->data_p1_p1_m1
  + coeffs->coeff_p2_p1_m1*data->data_p2_p1_m1
  + coeffs->coeff_p3_p1_m1*data->data_p3_p1_m1
  + coeffs->coeff_m2_p2_m1*data->data_m2_p2_m1
  + coeffs->coeff_m1_p2_m1*data->data_m1_p2_m1
  + coeffs->coeff_0_p2_m1*data->data_0_p2_m1
  + coeffs->coeff_p1_p2_m1*data->data_p1_p2_m1
  + coeffs->coeff_p2_p2_m1*data->data_p2_p2_m1
  + coeffs->coeff_p3_p2_m1*data->data_p3_p2_m1
  + coeffs->coeff_m2_p3_m1*data->data_m2_p3_m1
  + coeffs->coeff_m1_p3_m1*data->data_m1_p3_m1
  + coeffs->coeff_0_p3_m1*data->data_0_p3_m1
  + coeffs->coeff_p1_p3_m1*data->data_p1_p3_m1
  + coeffs->coeff_p2_p3_m1*data->data_p2_p3_m1
  + coeffs->coeff_p3_p3_m1*data->data_p3_p3_m1
  + coeffs->coeff_m2_m2_0*data->data_m2_m2_0
  + coeffs->coeff_m1_m2_0*data->data_m1_m2_0
  + coeffs->coeff_0_m2_0*data->data_0_m2_0
  + coeffs->coeff_p1_m2_0*data->data_p1_m2_0
  + coeffs->coeff_p2_m2_0*data->data_p2_m2_0
  + coeffs->coeff_p3_m2_0*data->data_p3_m2_0
  + coeffs->coeff_m2_m1_0*data->data_m2_m1_0
  + coeffs->coeff_m1_m1_0*data->data_m1_m1_0
  + coeffs->coeff_0_m1_0*data->data_0_m1_0
  + coeffs->coeff_p1_m1_0*data->data_p1_m1_0
  + coeffs->coeff_p2_m1_0*data->data_p2_m1_0
  + coeffs->coeff_p3_m1_0*data->data_p3_m1_0
  + coeffs->coeff_m2_0_0*data->data_m2_0_0
  + coeffs->coeff_m1_0_0*data->data_m1_0_0
  + coeffs->coeff_0_0_0*data->data_0_0_0
  + coeffs->coeff_p1_0_0*data->data_p1_0_0
  + coeffs->coeff_p2_0_0*data->data_p2_0_0
  + coeffs->coeff_p3_0_0*data->data_p3_0_0
  + coeffs->coeff_m2_p1_0*data->data_m2_p1_0
  + coeffs->coeff_m1_p1_0*data->data_m1_p1_0
  + coeffs->coeff_0_p1_0*data->data_0_p1_0
  + coeffs->coeff_p1_p1_0*data->data_p1_p1_0
  + coeffs->coeff_p2_p1_0*data->data_p2_p1_0
  + coeffs->coeff_p3_p1_0*data->data_p3_p1_0
  + coeffs->coeff_m2_p2_0*data->data_m2_p2_0
  + coeffs->coeff_m1_p2_0*data->data_m1_p2_0
  + coeffs->coeff_0_p2_0*data->data_0_p2_0
  + coeffs->coeff_p1_p2_0*data->data_p1_p2_0
  + coeffs->coeff_p2_p2_0*data->data_p2_p2_0
  + coeffs->coeff_p3_p2_0*data->data_p3_p2_0
  + coeffs->coeff_m2_p3_0*data->data_m2_p3_0
  + coeffs->coeff_m1_p3_0*data->data_m1_p3_0
  + coeffs->coeff_0_p3_0*data->data_0_p3_0
  + coeffs->coeff_p1_p3_0*data->data_p1_p3_0
  + coeffs->coeff_p2_p3_0*data->data_p2_p3_0
  + coeffs->coeff_p3_p3_0*data->data_p3_p3_0
  + coeffs->coeff_m2_m2_p1*data->data_m2_m2_p1
  + coeffs->coeff_m1_m2_p1*data->data_m1_m2_p1
  + coeffs->coeff_0_m2_p1*data->data_0_m2_p1
  + coeffs->coeff_p1_m2_p1*data->data_p1_m2_p1
  + coeffs->coeff_p2_m2_p1*data->data_p2_m2_p1
  + coeffs->coeff_p3_m2_p1*data->data_p3_m2_p1
  + coeffs->coeff_m2_m1_p1*data->data_m2_m1_p1
  + coeffs->coeff_m1_m1_p1*data->data_m1_m1_p1
  + coeffs->coeff_0_m1_p1*data->data_0_m1_p1
  + coeffs->coeff_p1_m1_p1*data->data_p1_m1_p1
  + coeffs->coeff_p2_m1_p1*data->data_p2_m1_p1
  + coeffs->coeff_p3_m1_p1*data->data_p3_m1_p1
  + coeffs->coeff_m2_0_p1*data->data_m2_0_p1
  + coeffs->coeff_m1_0_p1*data->data_m1_0_p1
  + coeffs->coeff_0_0_p1*data->data_0_0_p1
  + coeffs->coeff_p1_0_p1*data->data_p1_0_p1
  + coeffs->coeff_p2_0_p1*data->data_p2_0_p1
  + coeffs->coeff_p3_0_p1*data->data_p3_0_p1
  + coeffs->coeff_m2_p1_p1*data->data_m2_p1_p1
  + coeffs->coeff_m1_p1_p1*data->data_m1_p1_p1
  + coeffs->coeff_0_p1_p1*data->data_0_p1_p1
  + coeffs->coeff_p1_p1_p1*data->data_p1_p1_p1
  + coeffs->coeff_p2_p1_p1*data->data_p2_p1_p1
  + coeffs->coeff_p3_p1_p1*data->data_p3_p1_p1
  + coeffs->coeff_m2_p2_p1*data->data_m2_p2_p1
  + coeffs->coeff_m1_p2_p1*data->data_m1_p2_p1
  + coeffs->coeff_0_p2_p1*data->data_0_p2_p1
  + coeffs->coeff_p1_p2_p1*data->data_p1_p2_p1
  + coeffs->coeff_p2_p2_p1*data->data_p2_p2_p1
  + coeffs->coeff_p3_p2_p1*data->data_p3_p2_p1
  + coeffs->coeff_m2_p3_p1*data->data_m2_p3_p1
  + coeffs->coeff_m1_p3_p1*data->data_m1_p3_p1
  + coeffs->coeff_0_p3_p1*data->data_0_p3_p1
  + coeffs->coeff_p1_p3_p1*data->data_p1_p3_p1
  + coeffs->coeff_p2_p3_p1*data->data_p2_p3_p1
  + coeffs->coeff_p3_p3_p1*data->data_p3_p3_p1
  + coeffs->coeff_m2_m2_p2*data->data_m2_m2_p2
  + coeffs->coeff_m1_m2_p2*data->data_m1_m2_p2
  + coeffs->coeff_0_m2_p2*data->data_0_m2_p2
  + coeffs->coeff_p1_m2_p2*data->data_p1_m2_p2
  + coeffs->coeff_p2_m2_p2*data->data_p2_m2_p2
  + coeffs->coeff_p3_m2_p2*data->data_p3_m2_p2
  + coeffs->coeff_m2_m1_p2*data->data_m2_m1_p2
  + coeffs->coeff_m1_m1_p2*data->data_m1_m1_p2
  + coeffs->coeff_0_m1_p2*data->data_0_m1_p2
  + coeffs->coeff_p1_m1_p2*data->data_p1_m1_p2
  + coeffs->coeff_p2_m1_p2*data->data_p2_m1_p2
  + coeffs->coeff_p3_m1_p2*data->data_p3_m1_p2
  + coeffs->coeff_m2_0_p2*data->data_m2_0_p2
  + coeffs->coeff_m1_0_p2*data->data_m1_0_p2
  + coeffs->coeff_0_0_p2*data->data_0_0_p2
  + coeffs->coeff_p1_0_p2*data->data_p1_0_p2
  + coeffs->coeff_p2_0_p2*data->data_p2_0_p2
  + coeffs->coeff_p3_0_p2*data->data_p3_0_p2
  + coeffs->coeff_m2_p1_p2*data->data_m2_p1_p2
  + coeffs->coeff_m1_p1_p2*data->data_m1_p1_p2
  + coeffs->coeff_0_p1_p2*data->data_0_p1_p2
  + coeffs->coeff_p1_p1_p2*data->data_p1_p1_p2
  + coeffs->coeff_p2_p1_p2*data->data_p2_p1_p2
  + coeffs->coeff_p3_p1_p2*data->data_p3_p1_p2
  + coeffs->coeff_m2_p2_p2*data->data_m2_p2_p2
  + coeffs->coeff_m1_p2_p2*data->data_m1_p2_p2
  + coeffs->coeff_0_p2_p2*data->data_0_p2_p2
  + coeffs->coeff_p1_p2_p2*data->data_p1_p2_p2
  + coeffs->coeff_p2_p2_p2*data->data_p2_p2_p2
  + coeffs->coeff_p3_p2_p2*data->data_p3_p2_p2
  + coeffs->coeff_m2_p3_p2*data->data_m2_p3_p2
  + coeffs->coeff_m1_p3_p2*data->data_m1_p3_p2
  + coeffs->coeff_0_p3_p2*data->data_0_p3_p2
  + coeffs->coeff_p1_p3_p2*data->data_p1_p3_p2
  + coeffs->coeff_p2_p3_p2*data->data_p2_p3_p2
  + coeffs->coeff_p3_p3_p2*data->data_p3_p3_p2
  + coeffs->coeff_m2_m2_p3*data->data_m2_m2_p3
  + coeffs->coeff_m1_m2_p3*data->data_m1_m2_p3
  + coeffs->coeff_0_m2_p3*data->data_0_m2_p3
  + coeffs->coeff_p1_m2_p3*data->data_p1_m2_p3
  + coeffs->coeff_p2_m2_p3*data->data_p2_m2_p3
  + coeffs->coeff_p3_m2_p3*data->data_p3_m2_p3
  + coeffs->coeff_m2_m1_p3*data->data_m2_m1_p3
  + coeffs->coeff_m1_m1_p3*data->data_m1_m1_p3
  + coeffs->coeff_0_m1_p3*data->data_0_m1_p3
  + coeffs->coeff_p1_m1_p3*data->data_p1_m1_p3
  + coeffs->coeff_p2_m1_p3*data->data_p2_m1_p3
  + coeffs->coeff_p3_m1_p3*data->data_p3_m1_p3
  + coeffs->coeff_m2_0_p3*data->data_m2_0_p3
  + coeffs->coeff_m1_0_p3*data->data_m1_0_p3
  + coeffs->coeff_0_0_p3*data->data_0_0_p3
  + coeffs->coeff_p1_0_p3*data->data_p1_0_p3
  + coeffs->coeff_p2_0_p3*data->data_p2_0_p3
  + coeffs->coeff_p3_0_p3*data->data_p3_0_p3
  + coeffs->coeff_m2_p1_p3*data->data_m2_p1_p3
  + coeffs->coeff_m1_p1_p3*data->data_m1_p1_p3
  + coeffs->coeff_0_p1_p3*data->data_0_p1_p3
  + coeffs->coeff_p1_p1_p3*data->data_p1_p1_p3
  + coeffs->coeff_p2_p1_p3*data->data_p2_p1_p3
  + coeffs->coeff_p3_p1_p3*data->data_p3_p1_p3
  + coeffs->coeff_m2_p2_p3*data->data_m2_p2_p3
  + coeffs->coeff_m1_p2_p3*data->data_m1_p2_p3
  + coeffs->coeff_0_p2_p3*data->data_0_p2_p3
  + coeffs->coeff_p1_p2_p3*data->data_p1_p2_p3
  + coeffs->coeff_p2_p2_p3*data->data_p2_p2_p3
  + coeffs->coeff_p3_p2_p3*data->data_p3_p2_p3
  + coeffs->coeff_m2_p3_p3*data->data_m2_p3_p3
  + coeffs->coeff_m1_p3_p3*data->data_m1_p3_p3
  + coeffs->coeff_0_p3_p3*data->data_0_p3_p3
  + coeffs->coeff_p1_p3_p3*data->data_p1_p3_p3
  + coeffs->coeff_p2_p3_p3*data->data_p2_p3_p3
  + coeffs->coeff_p3_p3_p3*data->data_p3_p3_p3;