class rgpot::NWChemPot

Overview

class NWChemPot: public rgpot::Potential< NWChemPot > {
public:
    // structs
 
    struct Impl;
 
    // construction
 
    NWChemPot();
    NWChemPot(const ::NWChemParams::Reader& params);
    NWChemPot(const NWChemPot&);
    ~NWChemPot();
 
    // methods
 
    NWChemPot& operator=(const NWChemPot&);
    void forceImpl(const ForceInput& in, ForceOut* out) const;
    bool setParams(const ::NWChemParams::Reader& params);
    void getParams(::NWChemParams::Builder out) const;
    bool setPotentialConfig(const ::PotentialConfig::Reader& cfg, std::string* message_out = nullptr);
    bool available() const;
    static bool probe_available();
    static bool abi_available();
};

Detailed Documentation

Construction

NWChemPot(const ::NWChemParams::Reader& params)

Apply schema defaults, then optional Cap’n Proto NWChemParams.

Methods

bool setParams(const ::NWChemParams::Reader& params)

Apply NWChem arm payload as the next Cap’n Proto message for the engine.

void getParams(::NWChemParams::Builder out) const

Write last applied NWChem params back to Cap’n Proto.

bool setPotentialConfig(const ::PotentialConfig::Reader& cfg, std::string* message_out = nullptr)

Apply full rgpot PotentialConfig; only succeeds for none or nwchem arms.