Class DipoleChargeModifier
Defined in File DataModifier.h
Class Documentation
- class DipoleChargeModifier
Dipole charge modifier.
Public Functions
- DipoleChargeModifier()
Dipole charge modifier without initialization.
- DipoleChargeModifier(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")
Dipole charge modifier without initialization.
- Parameters
model – [in] The name of the frozen model file.
gpu_rank – [in] The GPU rank. Default is 0.
name_scope – [in] The name scope.
- ~DipoleChargeModifier()
- void init(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")
Initialize the dipole charge modifier.
- Parameters
model – [in] The name of the frozen model file.
gpu_rank – [in] The GPU rank. Default is 0.
name_scope – [in] The name scope.
- void print_summary(const std::string &pre) const
Print the DP summary to the screen.
- Parameters
pre – [in] The prefix to each line.
- template<typename VALUETYPE>
void compute(std::vector<VALUETYPE> &dfcorr_, std::vector<VALUETYPE> &dvcorr_, const std::vector<VALUETYPE> &dcoord_, const std::vector<int> &datype_, const std::vector<VALUETYPE> &dbox, const std::vector<std::pair<int, int>> &pairs, const std::vector<VALUETYPE> &delef_, const int nghost, const InputNlist &lmp_list) Evaluate the force and virial correction by using this dipole charge modifier.
- Parameters
dfcorr_ – [out] The force correction on each atom.
dvcorr_ – [out] The virial correction.
dcoord_ – [in] The coordinates of atoms. The array should be of size nall x 3.
datype_ – [in] The atom types. The list should contain nall ints.
dbox – [in] The cell of the region. The array should be of size 9.
pairs – [in] The pairs of atoms. The list should contain npairs pairs of ints.
delef_ – [in] The electric field on each atom. The array should be of size nloc x 3.
nghost – [in] The number of ghost atoms.
lmp_list – [in] The neighbor list.
- double cutoff() const
Get cutoff radius.
- Returns
double cutoff radius.
- int numb_types() const
Get the number of atom types.
- Returns
int number of atom types.
- const std::vector<int> &sel_types() const
Get the list of sel types.
- Returns
The list of sel types.
- DipoleChargeModifier()