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b92adfaf6f
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pointer and style issues
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2021-01-31 14:59:10 -05:00 |
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2ee6e8f582
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more docs
also, relax I <= J requirement for pair_coeff, as 'required' by type labels
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2021-01-30 21:22:49 -05:00 |
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797555b5ce
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toward multiple maps
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2021-01-28 23:44:02 -05:00 |
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0b4256e67a
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valid numeric type strings can include *
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2021-01-26 22:55:19 -05:00 |
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5d2e3b3ecb
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direct support for coeff commands
pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
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2021-01-25 20:08:25 -05:00 |
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a0c4fac428
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assume type labels begin with letter
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2021-01-19 22:56:06 -05:00 |
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739dc46fab
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type labels: restart support
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2021-01-19 21:52:22 -05:00 |
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e138cf2476
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add labelmap command
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2021-01-15 21:46:40 -05:00 |
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93c33ac4f4
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type label support for molecule files
replace types directly for molecule files
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2021-01-12 17:52:55 -05:00 |
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03b697a6e0
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labels: introduce framework for multiple data files
subsequent data files merge types with first
starting with support for selected atom types sections, will attach small example to PR
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2021-01-08 23:22:19 -05:00 |
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d01b19923d
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add write_data support, for testing
also refactor label map initialization, memory cleanup
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2021-01-07 23:01:15 -05:00 |
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73968fb4d8
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prepare for multiple data files
not yet tested
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2021-01-07 20:15:25 -05:00 |
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48e1d202fe
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refactor to use read_data local lmap
also add errors to enforce order of read_data sections
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2021-01-07 10:37:24 -05:00 |
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fef2d178e4
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use vector<string> for type label arrays
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2020-12-17 14:21:42 -05:00 |
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bc32dfb480
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refactor into label_map class
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2020-12-16 23:07:58 -05:00 |
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