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Merge pull request #2586 from fweik/thermo_header

core: Header cleanup
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KaiSzuttor committed Mar 14, 2019
2 parents 318ffb5 + 0256813 commit 507a13a3f0b84595480816675a0a6bc54d0dbbb9
@@ -27,6 +27,7 @@
#include "cells.hpp"
#include "algorithm/link_cell.hpp"
#include "communication.hpp"
#include "debug.hpp"
#include "domain_decomposition.hpp"
#include "ghosts.hpp"
#include "grid.hpp"
@@ -36,7 +37,7 @@
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include "nsquare.hpp"
#include "particle_data.hpp"
#include "utils.hpp"

#include "utils/NoOp.hpp"
#include "utils/mpi/gather_buffer.hpp"

@@ -24,8 +24,11 @@
*/

#include "domain_decomposition.hpp"

#include "debug.hpp"
#include "errorhandling.hpp"
#include "grid.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"

#include "serialization/ParticleList.hpp"
#include "utils/mpi/sendrecv.hpp"
@@ -58,9 +58,6 @@
*/

#include "cells.hpp"
#include "integrate.hpp"
#include "thermostat.hpp"
#include "utils.hpp"

/** Structure containing the information about the cell grid used for domain
* decomposition.
@@ -38,7 +38,6 @@
#include "cells.hpp"
#include "grid.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include "thermostat.hpp"

#ifdef DIPOLES

@@ -38,6 +38,7 @@

#include "cells.hpp"
#include "communication.hpp"
#include "debug.hpp"
#include "domain_decomposition.hpp"
#include "global.hpp"
#include "grid.hpp"
@@ -70,7 +70,6 @@
#include "electrostatics_magnetostatics/p3m.hpp"
#include "electrostatics_magnetostatics/scafacos.hpp"
#include "statistics.hpp"
#include "thermostat.hpp"

#include "energy.hpp"

@@ -28,37 +28,37 @@
*/

#include "grid_based_algorithms/lb.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include <cinttypes>
#include <fstream>
#include <profiler/profiler.hpp>

#ifdef LB

#include "cells.hpp"
#include "communication.hpp"
#include "cuda_interface.hpp"
#include "debug.hpp"
#include "global.hpp"
#include "grid.hpp"
#include "grid_based_algorithms/lbboundaries.hpp"
#include "halo.hpp"
#include "integrate.hpp"
#include "lb-d3q19.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include "random.hpp"
#include "thermostat.hpp"
#include "virtual_sites/lb_inertialess_tracers.hpp"

#include "utils/Counter.hpp"
#include "utils/math/matrix_vector_product.hpp"
#include "utils/u32_to_u64.hpp"
#include "utils/uniform.hpp"
#include "virtual_sites/lb_inertialess_tracers.hpp"

#include <Random123/philox.h>
#include <boost/multi_array.hpp>
#include <mpi.h>
#include <profiler/profiler.hpp>

#include <cassert>
#include <cinttypes>
#include <cstdio>
#include <fstream>
#include <iostream>
#include <mpi.h>

#include "cuda_interface.hpp"

#ifdef ADDITIONAL_CHECKS
static void lb_check_halo_regions(const LB_Fluid &lbfluid);
@@ -8,7 +8,6 @@
#include "lb.hpp"
#include "lb_interface.hpp"
#include "lbgpu.hpp"
#include "thermostat.hpp"

ActiveLB lattice_switch = ActiveLB::NONE;

@@ -13,7 +13,8 @@
#include "lb_interpolation.hpp"
#include "lb_particle_coupling.hpp"
#include "lbgpu.hpp"
#include "thermostat.hpp"
#include "random.hpp"

#include "utils/Counter.hpp"
#include "utils/u32_to_u64.hpp"
#include "utils/uniform.hpp"
@@ -232,8 +233,7 @@ void lb_lbcoupling_calc_particle_lattice_ia(bool couple_virtual) {

/* local cells */
for (auto &p : local_cells.particles()) {
if (!p.p.is_virtual or thermo_virtual or
(p.p.is_virtual && couple_virtual)) {
if (!p.p.is_virtual or couple_virtual) {
auto const force = lb_viscous_coupling(
&p, noise_amplitude * f_random(p.identity()));
/* add force to the particle */
@@ -249,7 +249,7 @@ void lb_lbcoupling_calc_particle_lattice_ia(bool couple_virtual) {
/* for ghost particles we have to check if they lie
* in the range of the local lattice nodes */
if (in_local_domain(p.r.p)) {
if (!p.p.is_virtual || thermo_virtual) {
if (!p.p.is_virtual || couple_virtual) {
lb_viscous_coupling(&p, noise_amplitude * f_random(p.identity()));
#ifdef ENGINE
add_swimmer_force(p);
@@ -14,7 +14,6 @@ uint64_t lb_lbcoupling_get_rng_state();
void lb_lbcoupling_set_rng_state(uint64_t counter);
void lb_lbcoupling_set_gamma(double friction);
double lb_lbcoupling_get_gamma();
void mpi_bast_lb_particle_coupling(int, int);

/*
* @brief Activate the coupling between LB and MD particles.
@@ -28,6 +28,7 @@

#include "communication.hpp"
#include "cuda_interface.hpp"
#include "debug.hpp"
#include "global.hpp"
#include "grid.hpp"
#include "grid_based_algorithms/lbboundaries.hpp"
@@ -37,7 +38,6 @@
#include "partCfg_global.hpp"
#include "particle_data.hpp"
#include "statistics.hpp"
#include "thermostat.hpp"
#include "utils.hpp"

#include <cmath>
@@ -25,6 +25,7 @@
#include "cells.hpp"
#include "communication.hpp"
#include "constraints.hpp"
#include "debug.hpp"
#include "domain_decomposition.hpp"
#include "ghosts.hpp"
#include "global.hpp"
@@ -64,7 +64,6 @@
#include "rattle.hpp"
#include "reaction_field.hpp"
#include "serialization/IA_parameters.hpp"
#include "thermostat.hpp"

#include <boost/archive/binary_iarchive.hpp>
#include <boost/archive/binary_oarchive.hpp>
@@ -30,7 +30,6 @@
#include "integrate.hpp"
#include "npt.hpp"
#include "pressure.hpp"
#include "thermostat.hpp"
#include "utils.hpp"

/** Calculate non bonded energies between a pair of particles.

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