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Deprecate "enableFitGradients no" #869

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06ff351
test: add new tests with "enableFitGradients yes"
HanatoK Oct 17, 2025
2691805
fix: add a warning when fit gradients are disabled when it should not
HanatoK Oct 17, 2025
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2 changes: 1 addition & 1 deletion doc/colvars-refman-main.tex
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Expand Up @@ -5261,7 +5261,7 @@
By default, these terms are calculated and included in the total gradients;
if this option is set to \texttt{off}, they are neglected.
In the case of a minimum RMSD component, this flag is automatically disabled because the contributions of those derivatives to the gradients cancel out; other types of variable will require projecting each of the gradients of the variable onto each of the gradients of the roto-translation.
When \refkey{fittingGroup}{atom-group|fittingGroup} is enabled, the computation is a $O(n^{(\rm fit)}+n^{(\rm main)})$ loop for all variables, including RMSDs.
When \refkey{fittingGroup}{atom-group|fittingGroup} is enabled, the computation is a $O(n^{(\rm fit)}+n^{(\rm main)})$ loop for all variables, including RMSDs. \textbf{In general, this option should be always on, unless you are sure that the forces acting on the fitting group are zero.}
}

\end{itemize}
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6 changes: 6 additions & 0 deletions src/colvaratoms.cpp
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Expand Up @@ -928,6 +928,12 @@ int cvm::atom_group::parse_fitting_options(std::string const &group_conf) {
if (b_fit_gradients && (is_enabled(f_ag_center) || is_enabled(f_ag_rotate))) {
enable(f_ag_fit_gradients);
}

if (!b_fit_gradients && (is_enabled(f_ag_center) || is_enabled(f_ag_rotate))) {
cvm::log(
"Warning: the fit gradients are manually disabled, which shouldn't be, "
"unless you are sure that the forces on the fitting group are exactly zero.\n");
}
}

return COLVARS_OK;
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19 changes: 19 additions & 0 deletions ...stancevec-fitgroup_harmonic-dvec-fixed-enableFitGradients/AutoDiff/test_out.colvars.state
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@@ -0,0 +1,19 @@
configuration {
step 5
dt 1.000000e+00
version 2025-08-30
units real
}

colvar {
name one
x ( 0.33441046606706 , -0.91019936379702 , 2.0964658373033 )
}

restraint {
configuration {
step 5
name harmonic1
}
}

6 changes: 6 additions & 0 deletions ...istancevec-fitgroup_harmonic-dvec-fixed-enableFitGradients/AutoDiff/test_out.colvars.traj
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# step one fa_one
0 ( -7.80793674955774e-01 , 8.33518131317475e-01 , -1.96571381488752e+00 ) ( 3.12317469982310e-03 , -3.33407252526990e-03 , 7.86285525955008e-03 )
1 ( 6.86565235316166e-01 , -1.48641743515745e-01 , 2.08948541877886e+00 ) ( -2.74626094126467e-03 , 5.94566974062980e-04 , -8.35794167511546e-03 )
2 ( 3.52200355643387e-01 , -1.08894793069560e+00 , 2.11108938189417e+00 ) ( -1.40880142257355e-03 , 4.35579172278241e-03 , -8.44435752757668e-03 )
3 ( 5.06865358123474e-01 , 6.04575068548870e-01 , 2.23263820221945e+00 ) ( -2.02746143249390e-03 , -2.41830027419548e-03 , -8.93055280887779e-03 )
4 ( 3.34410466067062e-01 , -9.10199363797018e-01 , 2.09646583730325e+00 ) ( -1.33764186426825e-03 , 3.64079745518807e-03 , -8.38586334921301e-03 )
104 changes: 104 additions & 0 deletions ...istancevec-fitgroup_harmonic-dvec-fixed-enableFitGradients/AutoDiff/test_out_forces_0.dat
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104 changes: 104 additions & 0 deletions ...istancevec-fitgroup_harmonic-dvec-fixed-enableFitGradients/AutoDiff/test_out_forces_1.dat
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-1.785032500000e-04 -2.195105000000e-03 -9.521625000000e-05
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