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a8ec687f1e
* implement setData, reset * implement length * fix ForwardSDMolSupplier wra[ override * Document and wrap length, fix test * add and wrap moveTo and operator[] * implement 2D/3D detection * restore rough_test doctest comment * addres comments * add test tags
63 lines
1.0 KiB
Plaintext
63 lines
1.0 KiB
Plaintext
{
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s_m_m2io_version
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:::
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2.0.0
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}
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f_m_ct {
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s_m_title
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s_m_entry_id
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s_m_entry_name
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i_m_ct_format
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:::
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Structure1
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1
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entry
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2
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m_atom[12] {
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# First column is atom index #
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i_m_mmod_type
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r_m_x_coord
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r_m_y_coord
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r_m_z_coord
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i_m_residue_number
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i_m_color
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i_m_atomic_number
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:::
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1 2 -1.209600 0.698400 0.000017 900 2 6
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2 2 -1.209600 -0.698400 -0.000013 900 2 6
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3 2 0.000000 -1.396700 -0.000048 900 2 6
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4 2 1.209700 -0.698300 -0.000049 900 2 6
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5 2 1.209600 0.698300 -0.000048 900 2 6
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6 2 0.000000 1.396700 -0.000013 900 2 6
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7 41 -2.164000 1.249400 0.000025 900 21 1
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8 41 -2.164000 -1.249400 -0.000024 900 21 1
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9 41 0.000000 -2.498800 -0.000072 900 21 1
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10 41 2.164000 -1.249400 -0.000060 900 21 1
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11 41 2.164000 1.249400 -0.000072 900 21 1
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12 41 0.000000 2.498800 -0.000024 900 21 1
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:::
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}
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m_bond[12] {
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# First column is bond index #
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i_m_from
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i_m_to
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i_m_order
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:::
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1 1 2 2
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2 1 6 1
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3 1 7 1
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4 2 3 1
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5 2 8 1
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6 3 4 2
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7 3 9 1
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8 4 5 1
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9 4 10 1
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10 5 6 2
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11 5 11 1
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12 6 12 1
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:::
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}
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}
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