bonds.h

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#ifndef BONDS_H
#define BONDS_H
 
inline int VisualisationState::lua_bond(lua_State * lua)
{
    int args = lua_gettop(lua);
    if (args != 2)
    {
        const std::string msg = "bond expects two atom indices as argument.\n";
        lua_pushlstring(lua, msg.c_str(), msg.length());
        return lua_error(lua);
    }
 
    LuaNumber li, lj;
    li.read(lua, 1);
    lj.read(lua, 2);
 
    uint64_t i = li.n;
    uint64_t j = lj.n;
 
    if (i >= atomCount || j >= atomCount)
    {
        const std::string msg = "bond atom index larger than atom count.\n";
        lua_pushlstring(lua, msg.c_str(), msg.length());
        return lua_error(lua);
    }
 
    bonds[i].insert(j);
    auto s = bonds[j];
    if (s.find(i) != s.cend())
    {
        bonds[j].erase(i);
    }
 
    return 0;
}
 
inline int VisualisationState::lua_unbond(lua_State * lua)
{
    int args = lua_gettop(lua);
    if (args != 2)
    {
        const std::string msg = "unbond expects two atom indices as argument.\n";
        lua_pushlstring(lua, msg.c_str(), msg.length());
        return lua_error(lua);
    }
 
    LuaNumber li, lj;
    li.read(lua, 1);
    lj.read(lua, 2);
 
    uint64_t i = li.n;
    uint64_t j = lj.n;
 
    if (i >= atomCount || j >= atomCount)
    {
        const std::string msg = "unbond atom index larger than atom count.\n";
        lua_pushlstring(lua, msg.c_str(), msg.length());
        return lua_error(lua);
    }
 
    auto s = bonds[i];
    if (s.find(j) != s.cend())
    {
        bonds[i].erase(j);
    }
 
    s = bonds[j];
    if (s.find(i) != s.cend())
    {
        bonds[j].erase(i);
    }
 
    return 0;
}
 
#endif /* BONDS_H */