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Fix actions
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mlund committed Jul 4, 2024
1 parent bfaa15b commit 4e2daf7
Showing 1 changed file with 5 additions and 4 deletions.
9 changes: 5 additions & 4 deletions src/actions.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,7 @@
#include "io.h"
#include "aux/arange.h"
#include <progress_tracker.h>
#include <ranges>
#include <range/v3/view/concat.hpp>

namespace Faunus {
Expand Down Expand Up @@ -49,7 +50,7 @@ AngularScan::AngularScan(const json& j, const Space& spc)
*/
void AngularScan::Molecule::initialize(const Space::GroupVector& groups, int molecule_index)
{
namespace rv = ranges::cpp20::views;
namespace rv = std::views;
index = molecule_index;
const auto& group = groups.at(index);
if (group.isAtomic()) {
Expand All @@ -66,7 +67,7 @@ void AngularScan::Molecule::initialize(const Space::GroupVector& groups, int mol
ParticleVector AngularScan::Molecule::getRotatedReference(const Space::GroupVector& groups,
const Eigen::Quaterniond& q)
{
namespace rv = ranges::cpp20::views;
namespace rv = std::views;
const auto& group = groups.at(index);
auto particles = ParticleVector(group.begin(), group.end()); // copy particles from Space
auto positions =
Expand Down Expand Up @@ -95,7 +96,7 @@ void AngularScan::report(const Group& group1, const Group& group2, const Eigen::
<< fmt::format("{:8.4f} {:>10.3E}\n", group2.mass_center.z(), energy / 1.0_kJmol);
if (trajectory) {
auto positions = ranges::views::concat(group1, group2) |
ranges::cpp20::views::transform(&Particle::pos);
std::views::transform(&Particle::pos);
trajectory->writeNext({500, 500, 500}, positions.begin(), positions.end());
}
}
Expand Down Expand Up @@ -127,7 +128,7 @@ void AngularScan::operator()(Space& spc, Energy::Hamiltonian& hamiltonian)
const auto q2 =
q_dihedral * q_body2; // simultaneous rotations (non-commutative)
auto particles2 = molecules.second.getRotatedReference(spc.groups, q2);
ranges::cpp20::for_each(particles2, translate);
std::ranges::for_each(particles2, translate);
auto group2 = Group(0, particles2.begin(), particles2.end());
group2.mass_center = {0.0, 0.0, z_pos};
report(group1, group2, q1, q2, *nonbonded);
Expand Down

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