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Colvars update: make ABF check that the colvar isn't using already subtractAppliedForce

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This commit is contained in:
Giacomo Fiorin
2016-10-05 18:25:40 -04:00
parent 030df745bc
commit 969d3cf4b0
7 changed files with 34 additions and 16 deletions
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11
lib/colvars/colvarbias_abf.cpp
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@ -242,13 +242,7 @@ int colvarbias_abf::update()
for (size_t i = 0; i < colvars.size(); i++) {
// get total forces (lagging by 1 timestep) from colvars
// and subtract previous ABF force
system_force[i] = colvars[i]->total_force().real_value
- colvar_forces[i].real_value;
// if (cvm::debug())
// cvm::log("ABF System force calc: cv " + cvm::to_str(i) +
// " fs " + cvm::to_str(system_force[i]) +
// " = ft " + cvm::to_str(colvars[i]->total_force().real_value) +
// " - fa " + cvm::to_str(colvar_forces[i].real_value));
update_system_force(i);
}
gradients->acc_force(force_bin, system_force);
}
@ -260,8 +254,7 @@ int colvarbias_abf::update()
for (size_t i = 0; i < colvars.size(); i++) {
// If we are outside the range of xi, the force has not been obtained above
// the function is just an accessor, so cheap to call again anyway
system_force[i] = colvars[i]->total_force().real_value
- colvar_forces[i].real_value;
update_system_force(i);
}
z_gradients->acc_force(z_bin, system_force);
}