/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2020, by the GROMACS development team, led by
+ * Copyright (c) 2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include "nblib/particletype.h"
#include "nblib/simulationstate.h"
#include "nblib/topology.h"
-#include "nblib/util/internal.h"
#include "testutils/testasserts.h"
topologyBuilder.addParticleTypesInteractions(interactions);
Topology topology = topologyBuilder.buildTopology();
- // Some random starting conditions
- std::vector<Vec3> x(numAtoms, { -9.0, 8.0, -7.0 });
- std::vector<Vec3> v(numAtoms, { 0.6, -0.5, 0.4 });
- // Constant force acting on the atom
+ std::vector<Vec3> x(numAtoms, { 0.0, 0.0, 0.0 });
+ std::vector<Vec3> v(numAtoms, { 0.0, 0.0, 0.0 });
std::vector<Vec3> f(numAtoms, { 1.0, 2.0, 0.0 });
Box box(100);
i,
step);
}
+ integrator.integrate(dt,
+ simulationState.coordinates(),
+ simulationState.velocities(),
+ simulationState.forces());
}
- integrator.integrate(
- dt, simulationState.coordinates(), simulationState.velocities(), simulationState.forces());
}
}