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Add 'byfac' keyword to change mass/charge command #1079

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Merged
merged 4 commits into from
May 7, 2024
Merged

Add 'byfac' keyword to change mass/charge command #1079

merged 4 commits into from
May 7, 2024

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drroe
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@drroe drroe commented May 7, 2024

Adds byfac keyword to multiply charges/masses by a factor.

change
  {mass|charge} [of <mask>] {to <value> |by <offset> |
                             byfac <factor> |fromset <data set>} |

Updates manual, adds a test.

@drroe drroe added the New keywords New keywords for existing commands. label May 7, 2024
@drroe drroe self-assigned this May 7, 2024
@drroe drroe merged commit e043c39 into Amber-MD:master May 7, 2024
@drroe drroe deleted the add.change.byfac branch May 7, 2024 18:46
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