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Commit c786bc69 authored by Omar Valsson's avatar Omar Valsson
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Regtest for only dumping masses or charges

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#! FIELDS index charge
0 0.5
1 0.5
2 0.5
3 0.5
4 0.5
5 -0.5
6 -0.5
7 -0.5
8 -0.5
9 -0.5
10 -2.5
11 -3.5
12 -4.5
13 -5.5
14 -6.5
15 -7.5
16 0
17 0
18 0
19 0
20 0
21 0
22 0
23 0
24 0
25 0
26 0
27 0
28 0
29 0
30 0
31 0
32 0
33 0
34 0
35 0
36 0
37 0
38 0
39 0
40 0
41 0
42 0
43 0
44 0
45 0
46 0
47 0
48 0
49 0
50 0
51 0
52 0
53 0
54 0
55 0
56 0
57 0
58 0
59 0
60 0
61 0
62 0
63 0
64 0
65 0
66 0
67 0
68 0
69 0
70 0
71 0
72 0
73 0
74 0
75 0
76 0
77 0
78 0
79 0
80 0
81 0
82 0
83 0
84 0
85 0
86 0
87 0
88 0
89 0
90 0
91 0
92 0
93 0
94 0
95 0
96 0
97 0
98 0
99 0
100 0
101 0
102 0
103 0
104 0
105 0
106 0
107 0
#! FIELDS index mass
0 2
1 2
2 2
3 2
4 2
5 1
6 1
7 1
8 1
9 1
10 2
11 3
12 4
13 5
14 6
15 7
16 1
17 1
18 1
19 1
20 1
21 1
22 1
23 1
24 1
25 1
26 1
27 1
28 1
29 1
30 1
31 1
32 1
33 1
34 1
35 1
36 1
37 1
38 1
39 1
40 1
41 1
42 1
43 1
44 1
45 1
46 1
47 1
48 1
49 1
50 1
51 1
52 1
53 1
54 1
55 1
56 1
57 1
58 1
59 1
60 1
61 1
62 1
63 1
64 1
65 1
66 1
67 1
68 1
69 1
70 1
71 1
72 1
73 1
74 1
75 1
76 1
77 1
78 1
79 1
80 1
81 1
82 1
83 1
84 1
85 1
86 1
87 1
88 1
89 1
90 1
91 1
92 1
93 1
94 1
95 1
96 1
97 1
98 1
99 1
100 1
101 1
102 1
103 1
104 1
105 1
106 1
107 1
# this is just to check if charges are read properly from mc file
DUMPMASSCHARGE FILE=mcnew
DUMPMASSCHARGE ONLY_MASSES FILE=mcnew_onlymasses
DUMPMASSCHARGE ONLY_CHARGES FILE=mcnew_onlycharges
c1: CENTER MASS ATOMS=1-10
c2: CENTER MASS ATOMS=11-20
d: DISTANCE ATOMS=c1,c2
......
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