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Colvars / colvars Public

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Several improvements to colvar component classes#643

Merged

giacomofiorin merged 15 commits into

masterColvars/colvars:masterfrom

cvc-default-constructorsColvars/colvars:cvc-default-constructorsCopy head branch name to clipboard

Mar 12, 2024

Conversation Commits15 (15)Checks Files changed

Merged

Several improvements to colvar component classes#643
giacomofiorin merged 15 commits into
masterfrom
cvc-default-constructors

Commits

Commits on Mar 12, 2024

Separate creation and initialization of colvar components
giacomofiorin
committed
Make simple scalar metrics the default, and only override it when needed
giacomofiorin
committed
Update inheritance metadata
giacomofiorin
committed
List forceNoPBC as an option for all components in the doc
giacomofiorin
committed
Honor the value of forceNoPBC when comparing values of distanceVec variables
giacomofiorin
committed
Remove flag from test input that was absent in reference run
giacomofiorin
committed
Condense most implementations of cvc::apply_force() into a single function
giacomofiorin
committed
Remove some member functions from public scope
giacomofiorin
committed
Initialize some plain old data in header
giacomofiorin
committed
Use shared pointers to handle the components of one colvar
giacomofiorin
committed
Integrate periodicity check in cvc::init()
giacomofiorin
committed
Appease compiler warning
giacomofiorin
committed
Return early if critical errors are raised in path CV initialization code
giacomofiorin
committed
Make some CVs (PCVs and NN-based CVs) more robust.

HanatoK
authored and
giacomofiorin
committed
Doc formatting minor fixes
giacomofiorin
committed

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