"samples should be a multiple of the free-energy update interval (but "
"the test should also runs fine without this condition).");
- bias_ = std::make_unique<Bias>(-1, params.awhParams, params.awhBiasParams, params.dimParams,
- params.beta, mdTimeStep, 1, "", Bias::ThisRankWillDoIO::No,
+ bias_ = std::make_unique<Bias>(-1,
+ params.awhParams,
+ params.awhBiasParams,
+ params.dimParams,
+ params.beta,
+ mdTimeStep,
+ 1,
+ "",
+ Bias::ThisRankWillDoIO::No,
disableUpdateSkips);
}
};
awh_dvec coordValue = { coord, 0, 0, 0 };
double potential = 0;
- gmx::ArrayRef<const double> biasForce =
- bias.calcForceAndUpdateBias(coordValue, {}, {}, &potential, &potentialJump, nullptr,
- nullptr, step, step, seed_, nullptr);
+ gmx::ArrayRef<const double> biasForce = bias.calcForceAndUpdateBias(
+ coordValue, {}, {}, &potential, &potentialJump, nullptr, nullptr, step, step, seed_, nullptr);
force.push_back(biasForce[0]);
pot.push_back(potential);
const double mdTimeStep = 0.1;
- Bias bias(-1, params.awhParams, params.awhBiasParams, params.dimParams, params.beta, mdTimeStep,
- 1, "", Bias::ThisRankWillDoIO::No);
+ Bias bias(-1,
+ params.awhParams,
+ params.awhBiasParams,
+ params.dimParams,
+ params.beta,
+ mdTimeStep,
+ 1,
+ "",
+ Bias::ThisRankWillDoIO::No);
/* We use a trajectory of the sum of two sines to cover the reaction
* coordinate range in a semi-realistic way. The period is 4*pi=12.57.
awh_dvec coordValue = { coord, 0, 0, 0 };
double potential = 0;
double potentialJump = 0;
- bias.calcForceAndUpdateBias(coordValue, {}, {}, &potential, &potentialJump, nullptr,
- nullptr, step, step, params.awhParams.seed, nullptr);
+ bias.calcForceAndUpdateBias(coordValue,
+ {},
+ {},
+ &potential,
+ &potentialJump,
+ nullptr,
+ nullptr,
+ step,
+ step,
+ params.awhParams.seed,
+ nullptr);
inInitialStage = bias.state().inInitialStage();
if (!inInitialStage)