Virtual move Monte Carlo

hoomd/HOOMDMath.h

@@ -296,6 +296,7 @@ inline HOSTDEVICE void sincos(float x, float& s, float& c)
     }
 
 //! Compute both of sin of x and cos of x with double precision
+#ifndef HOOMD_LLVMJIT_BUILD
 inline HOSTDEVICE void sincos(double x, double& s, double& c)
     {
 #if defined(__HIP_DEVICE_COMPILE__)
@@ -330,6 +331,7 @@ inline HOSTDEVICE void sincospi(double x, double& s, double& c)
     fast::sincos(M_PI * x, s, c);
 #endif
     }
+#endif
 
 //! Compute the pow of x,y with single precison via exp(log) refactoring - NOTE: UNDEFINED FOR
 //! NEGATIVE BASES

hoomd/RNGIdentifiers.h

@@ -70,6 +70,7 @@ struct RNGIdentifier
     static const uint8_t BussiThermostat = 45;
     static const uint8_t ConstantPressure = 46;
     static const uint8_t MPCDCellList = 47;
+    static const uint8_t UpdaterVMMC=48;
     };
 
     } // namespace hoomd

hoomd/hpmc/CMakeLists.txt

@@ -107,6 +107,7 @@ set(_hpmc_headers
     UpdaterMuVT.h
     UpdaterQuickCompress.h
     UpdaterShape.h
+    UpdaterVirtualMoveMonteCarlo.h
     XenoCollide2D.h
     XenoCollide3D.h
     XenoSweep3D.h

hoomd/hpmc/HPMCCounters.h

@@ -349,6 +349,129 @@ struct hpmc_clusters_counters_t
         }
     };
 
+struct hpmc_virtual_moves_counters_t
+    {
+    unsigned long long int num_aabbtree_builds;
+
+    unsigned long long int translate_accept_count;
+    unsigned long long int translate_reject_count;
+    unsigned long long int translate_total_num_particles_in_moved_clusters;
+    unsigned long long int translate_reject_inactive_region;
+    unsigned long long int translate_reject_oversized_cluster;
+    unsigned long long int translate_reject_p_reverse_link_zero;
+    unsigned long long int translate_reject_q_reverse_link_zero;
+
+    unsigned long long int rotate_accept_count;
+    unsigned long long int rotate_reject_count;
+    unsigned long long int rotate_total_num_particles_in_moved_clusters;
+    unsigned long long int rotate_reject_inactive_region;
+    unsigned long long int rotate_reject_oversized_cluster;
+    unsigned long long int rotate_reject_p_reverse_link_zero;
+    unsigned long long int rotate_reject_q_reverse_link_zero;
+
+    //! Construct a zero set of counters
+    DEVICE hpmc_virtual_moves_counters_t()
+        {
+        num_aabbtree_builds = 0;
+
+        translate_accept_count = 0;
+        translate_reject_count = 0;
+        translate_total_num_particles_in_moved_clusters = 0;
+        translate_reject_inactive_region = 0;
+        translate_reject_oversized_cluster = 0;
+        translate_reject_p_reverse_link_zero = 0;
+        translate_reject_q_reverse_link_zero = 0;
+
+        rotate_accept_count = 0;
+        rotate_reject_count = 0;
+        rotate_total_num_particles_in_moved_clusters = 0;
+        rotate_reject_inactive_region = 0;
+        rotate_reject_oversized_cluster = 0;
+        rotate_reject_p_reverse_link_zero = 0;
+        rotate_reject_q_reverse_link_zero = 0;
+        }
+
+    std::pair<unsigned long long int, unsigned long long int> getTranslateCounts()
+        {
+        return std::make_pair(translate_accept_count, translate_reject_count);
+        }
+
+    std::pair<unsigned long long int, unsigned long long int> getRotateCounts()
+        {
+        return std::make_pair(rotate_accept_count, translate_reject_count);
+        }
+
+    std::array<unsigned long long int, 4> getRotateRejectCounts()
+        {
+        std::array<unsigned long long int, 4> counts = {rotate_reject_inactive_region,
+                                                        rotate_reject_oversized_cluster,
+                                                        rotate_reject_p_reverse_link_zero,
+                                                        rotate_reject_q_reverse_link_zero};
+        return counts;
+        }
+
+    std::array<unsigned long long int, 4> getTranslateRejectCounts()
+        {
+        std::array<unsigned long long int, 4> counts = {translate_reject_inactive_region,
+                                                        translate_reject_oversized_cluster,
+                                                        translate_reject_p_reverse_link_zero,
+                                                        translate_reject_q_reverse_link_zero};
+        return counts;
+        }
+
+    DEVICE unsigned long long int getTotalNumParticlesInClustersRotate()
+        {
+        return rotate_total_num_particles_in_moved_clusters;
+        }
+
+    DEVICE unsigned long long int getTotalNumParticlesInClustersTranslate()
+        {
+        return translate_total_num_particles_in_moved_clusters;
+        }
+
+    DEVICE unsigned long long int getNumAABBTreeBuilds()
+        {
+        return num_aabbtree_builds;
+        }
+    };
+
+DEVICE inline hpmc_virtual_moves_counters_t operator-(const hpmc_virtual_moves_counters_t& a,
+                                                      hpmc_virtual_moves_counters_t& b)
+    {
+    hpmc_virtual_moves_counters_t result;
+    result.num_aabbtree_builds = a.num_aabbtree_builds - b.num_aabbtree_builds;
+
+    result.rotate_accept_count = a.rotate_accept_count - b.rotate_accept_count;
+    result.rotate_reject_count = a.rotate_reject_count - b.rotate_reject_count;
+    result.rotate_total_num_particles_in_moved_clusters
+        = a.rotate_total_num_particles_in_moved_clusters
+          + b.rotate_total_num_particles_in_moved_clusters;
+    result.rotate_reject_inactive_region
+        = a.rotate_reject_inactive_region + b.rotate_reject_inactive_region;
+    result.rotate_reject_oversized_cluster
+        = a.rotate_reject_oversized_cluster + b.rotate_reject_oversized_cluster;
+    result.rotate_reject_p_reverse_link_zero
+        = a.rotate_reject_p_reverse_link_zero + b.rotate_reject_p_reverse_link_zero;
+    result.rotate_reject_q_reverse_link_zero
+        = a.rotate_reject_q_reverse_link_zero + b.rotate_reject_q_reverse_link_zero;
+
+    result.translate_accept_count = a.translate_accept_count - b.translate_accept_count;
+    result.translate_reject_count = a.translate_reject_count - b.translate_reject_count;
+    result.translate_total_num_particles_in_moved_clusters
+        = a.translate_total_num_particles_in_moved_clusters
+          + b.translate_total_num_particles_in_moved_clusters;
+    result.translate_reject_inactive_region
+        = a.translate_reject_inactive_region + b.translate_reject_inactive_region;
+    result.translate_reject_oversized_cluster
+        = a.translate_reject_oversized_cluster + b.translate_reject_oversized_cluster;
+    result.translate_reject_p_reverse_link_zero
+        = a.translate_reject_p_reverse_link_zero + b.translate_reject_p_reverse_link_zero;
+    result.translate_reject_q_reverse_link_zero
+        = a.translate_reject_q_reverse_link_zero + b.translate_reject_q_reverse_link_zero;
+
+    return result;
+    }
+
 DEVICE inline hpmc_muvt_counters_t operator-(const hpmc_muvt_counters_t& a,
                                              const hpmc_muvt_counters_t& b)
     {

hoomd/hpmc/IntegratorHPMC.h

@@ -494,6 +494,12 @@ class PYBIND11_EXPORT IntegratorHPMC : public Integrator
         return m_pair_energy_search_radius;
         }
 
+    Scalar getNominalWidth()
+        {
+        return m_nominal_width;
+        }
+
+
     protected:
     unsigned int m_translation_move_probability; //!< Fraction of moves that are translation moves.
     unsigned int m_nselect;                      //!< Number of particles to select for trial moves

hoomd/hpmc/IntegratorHPMCMono.h

@@ -289,7 +289,7 @@ template<class Shape> class IntegratorHPMCMono : public IntegratorHPMC
                              std::shared_ptr<PairPotential> selected_pair = nullptr);
 
     //! Build the AABB tree (if needed)
-    const hoomd::detail::AABBTree& buildAABBTree();
+    hoomd::detail::AABBTree& buildAABBTree();
 
     //! Make list of image indices for boxes to check in small-box mode
     const std::vector<vec3<Scalar>>& updateImageList();
@@ -328,6 +328,11 @@ template<class Shape> class IntegratorHPMCMono : public IntegratorHPMC
         return type_shapes;
         }
 
+    std::vector<LongReal> getShapeCircumsphereRadius()
+        {
+        return m_shape_circumsphere_radius;
+        }
+
     protected:
     std::vector<param_type, hoomd::detail::managed_allocator<param_type>>
         m_params;                       //!< Parameters for each particle type on GPU
@@ -847,6 +852,7 @@ template<class Shape> void IntegratorHPMCMono<Shape>::update(uint64_t timestep)
             } // end loop over all particles
         } // end loop over nselect
 
+
         {
         ArrayHandle<Scalar4> h_postype(m_pdata->getPositions(),
                                        access_location::host,
@@ -1591,7 +1597,8 @@ template<class Shape> void IntegratorHPMCMono<Shape>::growAABBList(unsigned int
 
     \returns A reference to the tree.
 */
-template<class Shape> const hoomd::detail::AABBTree& IntegratorHPMCMono<Shape>::buildAABBTree()
+template <class Shape>
+hoomd::detail::AABBTree& IntegratorHPMCMono<Shape>::buildAABBTree()
     {
     if (m_aabb_tree_invalid)
         {