 Boris Kaminsky
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81c4d31fb3
Introduced notification command MOLECULE_COLLISION_REPORT and created an optional molecule collision report as part of the final summary report. Molecule collisions are reaction triggered and are counted only if the corresponding reactions exist. Also changed scaling coefficient for the VM-VM-SM reaction (VM = volume molecule, SM = surface molecule).
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15 年之前 |
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Boris Kaminsky
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2cd706d4c3
Introduced notification command MOLECULE_COLLISION_REPORT and created an optional molecule collision report as part of the final summary report. Molecule collisions are counted only if the corresponding reactions exist. Changed scaling coefficient for the VM-VM-SM reaction (VM = volume molecule, SM = surface molecule).
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15 年之前 |
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Boris Kaminsky
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e5913c2ee1
Removed some comments
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15 年之前 |
 Markus Dittrich
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865c36a2fb
[BUGFIX]: Disallow negative reaction rates when reading rate files.
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15 年之前 |
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Boris Kaminsky
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0fa31a9b16
Made multiple changes in the trimolecular code mostly reflecting new policies of random placement of surface products and some new rules of how surface reactants are replaced with surface products. All these rules and policies are similar to the case of the bimolecular reactions involving surface reactants and products.
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15 年之前 |
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Boris Kaminsky
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36339060ea
Removed a comment
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15 年之前 |
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Boris Kaminsky
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7a6a4f92a0
Removed merge with the trunk conflict.
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15 年之前 |
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Boris Kaminsky
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5b3b8390b5
Made multiple changes relative to the trimolecular reactions.
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15 年之前 |
 Jed Wing
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bd34f96131
Removed an extraneous logging statement from a recent parser change.
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15 年之前 |
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Markus Dittrich
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00a787e037
Added/revised a number of items in the QRG:
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15 年之前 |
 dittrich
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2d0b88fcf8
Fixed two bugs in our checkpointing code that both led
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15 年之前 |
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Boris Kaminsky
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90a0baba08
Changed format of special surface reactions report for surface classes (TRANSPARENT/REFLECTIVE/ABSORPTIVE). Made surface classes definition valid only for volume molecules. Added special case inside functions 'xyz2grid()' and 'uv2grid()'.
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15 年之前 |
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Boris Kaminsky
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4b24d995ab
Changed format of the special surface reactions (TRANSPARENT/REFLECTIVE/ABSORPTIVE) report. Made surface classes definition valid only for volume molecules. Added special case inside functions 'xyz2grid()' and 'uv2grid()'.
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15 年之前 |
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Boris Kaminsky
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2069e24182
Merged with trunk.
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15 年之前 |
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Boris Kaminsky
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1823f9e7bc
Added new optional keyword MAXIMUM_STEP_LENGTH to the DEFINE_MOLECULES block. Added new functionality for both volume and surface molecules such that if the MAXIMUM_STEP_LENGTH is set for the species and random walk step is greater than MAXIMUM_STEP_LENGTH the random walk step is set to the value of MAXIMUM_STEP_LENGTH.
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15 年之前 |
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Boris Kaminsky
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42203168e8
Added new optional keyword MAXIMUM_STEP_LENGTH to the DEFINE_MOLECULES block. Added new functionality for both volume and surface molecules such that if the keyword above is set for the species and random walk step is greater than MAXIMUM_STEP_LENGTH the random walk step is set to the value of MAXIMUM_STEP_LENGTH.
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15 年之前 |
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Boris Kaminsky
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f8ad2e747e
Modified function 'outcome_products_random()'. Implemented policy that when the reaction has just one static surface reactant and just one static surface product, the static product replaces static reactant.
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15 年之前 |
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Boris Kaminsky
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690879682d
Modified function 'outcome_products_random()'. Implemented the policy that when there is just one static surface reactant and just one static surface product, this static product replaces static reactant if needed.
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15 年之前 |
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Boris Kaminsky
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23460beca8
Fixed bug related to printing of probability report for the special reactions, and the bug with the properties of GENERIC_MOLECULE surface classes not applied to other eligible species. Also fixed bug in surface molecule reactions code related to finding neighbor tiles when the wall contains just one tile.
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15 年之前 |
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Boris Kaminsky
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d9329f33d3
Fixed bug related to printing of probability report for the special reactions, and the bug with the properties of GENERIC_MOLECULE not applied to other eligible species. Also fixed bugs in surface molecule reactions code related to the finding neighbor tiles when the wall conains just one tile.
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15 年之前 |
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Boris Kaminsky
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d1cf5c402c
Modified function 'pick_2d_displacement()' following Markus' and Jed's changes.
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15 年之前 |
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Boris Kaminsky
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5417677279
Modified function 'pick_2d_displacement()' following Markus' and Jed's changes.
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15 年之前 |
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Boris Kaminsky
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ad2354f4fe
Made multiple changes in the surface reaction code in the part related to finding neighbor tiles on the neighbor walls. These changes result in the big performance and speed improvement.
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15 年之前 |
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Boris Kaminsky
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eaf8695c82
Merged with trunk
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15 年之前 |
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Boris Kaminsky
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1bac6dd65c
Made multiple changes in the surface reaction code in the part related to finding neighbor tiles on the neighbor walls resulting in the big performance and speed increases.
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15 年之前 |
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Jed Wing
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a99cf0ee88
Merged Boris' fixes and improvements from last week.
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15 年之前 |
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Jed Wing
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08d4f0f6a4
Fix for counting of ENCLOSED surface molecules.
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15 年之前 |
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Boris Kaminsky
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265c8b75cd
Merged with a trunk
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15 年之前 |
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Boris Kaminsky
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e8eb5943b6
Following thoughful analysis and suggestions by Markus a couple bugs were fixed and several functions were improved for accuracy and speed. All changes relate to the surface reactions code.
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15 年之前 |
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Boris Kaminsky
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918143aac6
Fixed couple bugs and improved several functions.
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15 年之前 |
