#include "gromacs/awh/correlationgrid.h"
#include "gromacs/awh/pointstate.h"
+#include "gromacs/compat/make_unique.h"
#include "gromacs/mdtypes/awh-params.h"
#include "gromacs/utility/stringutil.h"
double k = 1000;
int64_t seed = 93471803;
- params.dimParams.push_back(DimParams(convFactor, k, params.beta));
+ params.dimParams.emplace_back(convFactor, k, params.beta);
AwhParams &awhParams = params.awhParams;
int numSamples = coordinates_.size() - 1; // No sample taken at step 0
GMX_RELEASE_ASSERT(numSamples % params.awhParams.numSamplesUpdateFreeEnergy == 0, "This test is intended to reproduce the situation when the might need to write output during a normal AWH run, therefore the number of samples should be a multiple of the free-energy update interval (but the test should also runs fine without this condition).");
- bias_ = std::unique_ptr<Bias>(new Bias(-1, params.awhParams, params.awhBiasParams, params.dimParams, params.beta, mdTimeStep, 1, "", Bias::ThisRankWillDoIO::No, disableUpdateSkips));
+ bias_ = gmx::compat::make_unique<Bias>(-1, params.awhParams, params.awhBiasParams, params.dimParams, params.beta, mdTimeStep, 1, "", Bias::ThisRankWillDoIO::No, disableUpdateSkips);
}
};
gmx::test::TestReferenceData data;
gmx::test::TestReferenceChecker checker(data.rootChecker());
- Bias &bias = *bias_.get();
+ Bias &bias = *bias_;
/* Make strings with the properties we expect to be different in the tests.
* These also helps to interpret the reference data.