md_parameter.h

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#ifndef MD_PARA_H
#define MD_PARA_H
 
#include <string>
#include <vector>
 
struct MD_para
{
    int md_nstep = 10;                 
    bool md_restart = false;           
    std::string md_type = "nvt";       
    std::string md_thermostat = "nhc"; 
    double md_dt = 1.0;                
    double md_tfirst = -1.0;           
    double md_tlast = -1.0;            
    int md_dumpfreq = 1;               
    int md_restartfreq = 5;            
    int md_seed = -1;                  
    int md_prec_level = 0;             
 
    int lj_rule = 2;                     
    bool lj_eshift = false;              
    std::vector<double> lj_rcut = {};    
    std::vector<double> lj_epsilon = {}; 
    std::vector<double> lj_sigma = {};   
    std::string pot_file = "graph.pb";   
    double dp_rescaling = 1.0;           
    std::vector<double> dp_fparam
        = {}; 
    std::vector<double> dp_aparam
        = {}; 
 
    int msst_direction = 2;    
    double msst_vel = 0.0;     
    double msst_qmass = 1.0;   
    double msst_vis = 0.0;     
    double msst_tscale = 0.01; 
 
    std::string md_pmode = "iso";    
    std::string md_pcouple = "none"; 
    double md_tfreq = 0.0;           
    double md_pfirst = -1.0;         
    double md_plast = -1.0;          
    double md_pfreq = 0.0;           
    int md_tchain = 1;               
    int md_pchain = 1;               
 
    double md_damp = 1.0; 
 
    double md_tolerance = 100.0; 
    int md_nraise = 1;           
 
    bool dump_force = true;  
    bool dump_vel = true;    
    bool dump_virial = true; 
};
 
#endif // MD_PARA_H