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Filename: charmm_parse_topo_defs.c | |||
| Revision 1.11 | jim | 2017/01/13 00:24:44 | +6 -1 |
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In topology file PRES (patch) entries support ATOM record with name but no type or charge to specify subsequent atom insertion order. | |||
| Show difference between Revision 1.10 and 1.11 | |||
| Revision 1.10 | jim | 2017/01/09 17:19:34 | +17 -14 |
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Recognize READ statements even if previous END statement is missing. | |||
| Show difference between Revision 1.9 and 1.10 | |||
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Filename: hasharray.c | |||
| Revision 1.3 | jim | 2017/03/29 15:06:40 | +1 -1 |
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Support 2 GB hasharrays to enable 2^25 residues per segment, increase version to 1.6.7. | |||
| Show difference between Revision 1.2 and 1.3 | |||
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Filename: tcl_psfgen.c | |||
| Revision 1.37 | jim | 2017/03/29 15:06:40 | +2 -2 |
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Support 2 GB hasharrays to enable 2^25 residues per segment, increase version to 1.6.7. | |||
| Show difference between Revision 1.36 and 1.37 | |||
| Revision 1.36 | jim | 2017/03/08 23:29:30 | +2 -1 |
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Fix C++-style variable declarations after first statement. | |||
| Show difference between Revision 1.35 and 1.36 | |||
| Revision 1.35 | jim | 2017/01/13 18:56:37 | +2 -2 |
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Bump version to 1.6.6. | |||
| Show difference between Revision 1.34 and 1.35 | |||
| Revision 1.34 | jim | 2017/01/13 00:30:07 | +10 -0 |
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From Brian Radak, extend segment command to query charge. | |||
| Show difference between Revision 1.33 and 1.34 | |||
| Revision 1.33 | jim | 2016/12/20 06:11:14 | +2 -2 |
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Bump version to 1.6.5. | |||
| Show difference between Revision 1.32 and 1.33 | |||
| Revision 1.32 | jim | 2016/12/20 06:01:23 | +83 -98 |
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From Brian Radak, replace new "vel" and "bfactor" commands with "psfset". | |||
| Show difference between Revision 1.31 and 1.32 | |||
| Revision 1.31 | jim | 2016/09/29 22:43:40 | +5 -3 |
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Add "nopatches" option to writepsf to reduce number of REMARKS lines. | |||
| Show difference between Revision 1.30 and 1.31 | |||
| Revision 1.30 | jim | 2016/09/20 20:33:19 | +3 -3 |
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From Brian Radak, fix docs for psfgen segment queries. | |||
| Show difference between Revision 1.29 and 1.30 | |||
| Revision 1.29 | jim | 2016/09/19 21:45:24 | +13 -1 |
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From Brian Radak, add ability to query atomid. | |||
| Show difference between Revision 1.28 and 1.29 | |||
| Revision 1.28 | jim | 2016/09/15 19:22:21 | +12 -2 |
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From Brian Radak, add ability to query velocities. | |||
| Show difference between Revision 1.27 and 1.28 | |||
| Revision 1.27 | jim | 2016/06/29 21:30:01 | +19 -6 |
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From Brian Radak, new "segment mass" psfgen command. | |||
| Show difference between Revision 1.26 and 1.27 | |||
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Filename: topo_defs.c | |||
| Revision 1.10 | jim | 2017/01/25 21:41:12 | +32 -0 |
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Warn and ignore on self and duplicate bonds when reading topology files. | |||
| Show difference between Revision 1.9 and 1.10 | |||
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Filename: topo_mol.c | |||
| Revision 1.25 | jim | 2017/01/13 00:24:44 | +3 -1 |
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In topology file PRES (patch) entries support ATOM record with name but no type or charge to specify subsequent atom insertion order. | |||
| Show difference between Revision 1.24 and 1.25 | |||
| Revision 1.24 | jim | 2016/12/20 21:43:13 | +11 -0 |
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Fix "psfset segid" to update hash table. | |||
| Show difference between Revision 1.23 and 1.24 | |||
| Revision 1.23 | jim | 2016/12/20 06:01:23 | +58 -2 |
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From Brian Radak, replace new "vel" and "bfactor" commands with "psfset". | |||
| Show difference between Revision 1.22 and 1.23 | |||
| Revision 1.22 | jim | 2016/11/06 21:50:29 | +1 -1 |
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Fix uninitialized pointer bug. | |||
| Show difference between Revision 1.21 and 1.22 | |||
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Filename: topo_mol.h | |||
| Revision 1.10 | jim | 2016/12/20 06:01:23 | +14 -2 |
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From Brian Radak, replace new "vel" and "bfactor" commands with "psfset". | |||
| Show difference between Revision 1.9 and 1.10 | |||
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Filename: topo_mol_output.c | |||
| Revision 1.15 | jim | 2016/09/29 22:43:40 | +3 -1 |
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Add "nopatches" option to writepsf to reduce number of REMARKS lines. | |||
| Show difference between Revision 1.14 and 1.15 | |||
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Filename: topo_mol_output.h | |||
| Revision 1.5 | jim | 2016/09/29 22:43:40 | +1 -1 |
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Add "nopatches" option to writepsf to reduce number of REMARKS lines. | |||
| Show difference between Revision 1.4 and 1.5 | |||
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Filename: topo_mol_pluginio.c | |||
| Revision 1.13 | jim | 2017/03/29 21:10:44 | +16 -13 |
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Minimal change to allow writing tiled billion-atom systems for testing. | |||
| Show difference between Revision 1.12 and 1.13 | |||
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