Inheritance diagram for colvar::rmsd::rmsd_gpu_impl_t:
Collaboration diagram for colvar::rmsd::rmsd_gpu_impl_t:
Public Member Functions | |
| rmsd_gpu_impl_t (colvar::rmsd *rmsd_cpu_in) | |
| int | init () |
| int | add_calc_value_node () override |
| Calculate the variable on GPU. More... | |
| int | add_calc_gradients_node () override |
| Calculate the atomic gradients, to be reused later in order to apply forces on GPU. More... | |
| int | add_calc_force_invgrads_node () override |
| Calculate the total force from the system using the inverse atomic gradients on GPU. More... | |
| int | add_calc_Jacobian_derivative_node () override |
| Calculate the divergence of the inverse atomic gradients on GPU. More... | |
 Public Member Functions inherited from colvars_gpu::colvarcomp_gpu_graph | |
| colvarcomp_gpu_graph (colvar::cvc *cvc_in, colvarmodule *cvmodule_in) | |
| int | reset_graphs () |
| int | calc_value_gpu (bool requires_lattice) |
| int | calc_gradients_gpu (bool requires_lattice) |
| int | calc_force_invgrads_gpu (bool requires_lattice) |
| int | calc_Jacobian_derivative_gpu (bool requires_lattice) |
Public Attributes | |
| cvm::real * | h_rmsd |
| cvm::real * | h_ft |
| cvm::real * | h_jd |
| size_t * | h_best_perm_index |
Private Attributes | |
| colvar::rmsd * | rmsd_cpu |
| cvm::real * | d_ref_pos_soa |
| cvm::real * | d_permutation_msds |
| unsigned int * | d_tbcounts |
| cvm::real * | d_ft |
| cvm::real * | d_jd |
| unsigned int * | d_tbcount_ft |
| unsigned int * | d_tbcount_jd |
Additional Inherited Members | |
| virtual int | add_calc_value_node () |
| Calculate the variable on GPU. More... | |
| virtual int | add_calc_gradients_node () |
| Calculate the atomic gradients, to be reused later in order to apply forces on GPU. More... | |
| virtual int | add_calc_force_invgrads_node () |
| Calculate the total force from the system using the inverse atomic gradients on GPU. More... | |
| virtual int | add_calc_Jacobian_derivative_node () |
| Calculate the divergence of the inverse atomic gradients on GPU. More... | |
| Protected Attributes inherited from colvars_gpu::colvarcomp_gpu_graph | |
| gpu_graph_t | graph_total_force |
| gpu_graph_t | graph_calc_value |
| gpu_graph_t | graph_calc_gradients |
| gpu_graph_t | graph_calc_Jacobian_derivative |
| colvar::cvc * | cvc |
| colvarmodule * | cvmodule |
Member Function Documentation
◆ add_calc_force_invgrads_node()
|
inlineoverridevirtual |
Calculate the total force from the system using the inverse atomic gradients on GPU.
Reimplemented from colvars_gpu::colvarcomp_gpu_graph.
◆ add_calc_gradients_node()
|
inlineoverridevirtual |
Calculate the atomic gradients, to be reused later in order to apply forces on GPU.
Reimplemented from colvars_gpu::colvarcomp_gpu_graph.
◆ add_calc_Jacobian_derivative_node()
|
inlineoverridevirtual |
Calculate the divergence of the inverse atomic gradients on GPU.
Reimplemented from colvars_gpu::colvarcomp_gpu_graph.
◆ add_calc_value_node()
|
inlineoverridevirtual |
Calculate the variable on GPU.
Reimplemented from colvars_gpu::colvarcomp_gpu_graph.
The documentation for this class was generated from the following file:
- colvarcomp_distances.cpp
