fix: try to solve #87 for non-scala components#713

Merged

jhenin merged 14 commits intoColvars:masterfrom HanatoK:fix-87

Oct 15, 2024

+35,667-41

Commits on Oct 11, 2024

fix: try to solve Colvars#87 for non-scala components

HanatoK
authored and
giacomofiorin
committed
refactor: merge the implementation of calc_fit_gradients_impl and calc_fit_forces_impl

HanatoK
authored and
giacomofiorin
committed
fix: calculate the fit forces in cvm::atom_group::apply_force

HanatoK
authored and
giacomofiorin
committed
refactor: simplify the template and function parameters of calc_fit_forces_impl

HanatoK
authored and
giacomofiorin
committed
refactor: unify the exertion of fitting group forces

HanatoK
authored and
giacomofiorin
committed
fix: change the setting of force in group_force_object to accumulation

HanatoK
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giacomofiorin
committed
fix: check f_ag_fit_gradients when applying the force on the fitting

HanatoK
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giacomofiorin
committed
tests: add tests for vector components with fitting forces

HanatoK
authored and
giacomofiorin
committed
refactor: eliminate the buffer of fitting group forces

HanatoK
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giacomofiorin
committed
test: compare the results from Colvars with those of pytorch

HanatoK
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giacomofiorin
committed
fix: fix the bug introduced in Colvars#541

HanatoK
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giacomofiorin
committed
test: update the test data after Colvars#724

HanatoK
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giacomofiorin
committed
chore: add more comments about the group_forces in atom_group

HanatoK
authored and
giacomofiorin
committed
refactor: revert cvm::atom_group::do_feature_side_effects

HanatoK
authored and
giacomofiorin
committed