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Step 1: everything passes the testsuite
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| #pragma once | ||
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| #include <config/config.hpp> | ||
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| #ifdef COLLISION_DETECTION | ||
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| #include "nonbonded_interactions/nonbonded_interaction_data.hpp" | ||
| #include "bonded_interactions/bonded_interaction_data.hpp" | ||
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| struct CollisionPair; | ||
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| namespace Collision{ | ||
| enum class CollisionModeType : int { | ||
| /** @brief Deactivate collision detection. */ | ||
| OFF = 0, | ||
| /** @brief Create bond between centers of colliding particles. */ | ||
| BIND_CENTERS = 1, | ||
| /** | ||
| * @brief Create a bond between the centers of the colliding particles, | ||
| * plus two virtual sites at the point of collision and bind them | ||
| * together. This prevents the particles from sliding against each | ||
| * other. Requires VIRTUAL_SITES_RELATIVE. | ||
| */ | ||
| BIND_VS = 2, | ||
| /** @brief Glue a particle to a specific spot on another particle. */ | ||
| GLUE_TO_SURF = 3, | ||
| }; | ||
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| class MergedProtocol { | ||
| public: | ||
| MergedProtocol() | ||
| : mode(CollisionModeType::OFF), distance(0.), distance_sq(0.), | ||
| bond_centers(-1), bond_vs(-1) {} | ||
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| /// collision protocol | ||
| CollisionModeType mode; | ||
| /// distance at which particles are bound | ||
| double distance; | ||
| // Square of distance at which particle are bound | ||
| double distance_sq; | ||
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| /// bond type used between centers of colliding particles | ||
| int bond_centers; | ||
| /// bond type used between virtual sites | ||
| int bond_vs; | ||
| /// particle type for virtual sites created on collision | ||
| int vs_particle_type; | ||
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| /// For mode "glue to surface": The distance from the particle which is to be | ||
| /// glued to the new virtual site | ||
| double dist_glued_part_to_vs; | ||
| /// For mode "glue to surface": The particle type being glued | ||
| int part_type_to_be_glued; | ||
| /// For mode "glue to surface": The particle type to which the virtual site is | ||
| /// attached | ||
| int part_type_to_attach_vs_to; | ||
| /// Particle type to which the newly glued particle is converted | ||
| int part_type_after_glueing; | ||
| /** Placement of virtual sites for MODE_VS. | ||
| * 0=on same particle as related to, | ||
| * 1=on collision partner, | ||
| * 0.5=in the middle between | ||
| */ | ||
| double vs_placement; | ||
| /** @brief Validates parameters and creates particle types if needed. */ | ||
| void initialize(BondedInteractionsMap &bonded_ias, InteractionsNonBonded &nonbonded_ias); | ||
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| auto cutoff() const { | ||
| if (mode != CollisionModeType::OFF) { | ||
| return distance; | ||
| } | ||
| return INACTIVE_CUTOFF; | ||
| } | ||
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| /// Handle queued collisions | ||
| bool handle_collisions(CellStructure &cell_structure, BoxGeometry const &box_geo, double min_global_cut, BondedInteractionsMap const &bonded_ias, std::vector<CollisionPair> &local_collision_queue); | ||
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| /** @brief Detect (and queue) a collision between the given particles. */ | ||
| bool detect_collision(Particle const &p1, Particle const &p2, | ||
| double const dist_sq) { | ||
| if (dist_sq > distance_sq) | ||
| return false; | ||
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| // If we are in the glue to surface mode, check that the particles | ||
| // are of the right type | ||
| if (mode == CollisionModeType::GLUE_TO_SURF) | ||
| if (!glue_to_surface_criterion(p1, p2)) | ||
| return false; | ||
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| // Ignore virtual particles | ||
| if (p1.is_virtual() or p2.is_virtual()) | ||
| return false; | ||
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| // Check, if there's already a bond between the particles | ||
| if (pair_bond_exists_on(p1.bonds(), p2.id(), bond_centers)) | ||
| return false; | ||
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| if (pair_bond_exists_on(p2.bonds(), p1.id(), bond_centers)) | ||
| return false; | ||
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| /* If we're still here, there is no previous bond between the particles, | ||
| we have a new collision */ | ||
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| // do not create bond between ghost particles | ||
| if (p1.is_ghost() and p2.is_ghost()) { | ||
| return false; | ||
| } | ||
| return true; | ||
| } | ||
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| /** @brief Check additional criteria for the glue_to_surface collision mode */ | ||
| bool glue_to_surface_criterion(Particle const &p1, Particle const &p2) const { | ||
| return (((p1.type() == part_type_to_be_glued) and | ||
| (p2.type() == part_type_to_attach_vs_to)) or | ||
| ((p2.type() == part_type_to_be_glued) and | ||
| (p1.type() == part_type_to_attach_vs_to))); | ||
| } | ||
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| }; | ||
| } | ||
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| #endif // COLLISION_DETECTION |
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