Gromacs源码收获（四）

 mdrunner函数在runner.c和runner_openmm.c中均有，是MD模拟的主要程序之一。但是对另一个do_md函数的调用一直是个谜，今天终于看出了点头绪。

这里以runner.c中的mdrunner作为例子：

先看一个Interator的定义，在这里我们发现了do_md的影子。

Interator有积分器，综合者的意思

/* The array should match theeI array in include/types/enums.h */

const gmx_intp_t  Interator[eiNR] = { {do_md},{do_steep}, {do_cg}, {do_md}, {do_md}, {do_nm}, {do_lbfgs}, {do_tpi}, {do_tpi},{do_md}, {do_md}, {do_md}};

就好奇gmx_intp_t是什么类型的结构，看一下：

typedef struct {

    gmx_integrator_t *func;

} gmx_intp_t;

位置就在其定义上面，然后看下gmx_integrator_t的定义：

typedef doublegmx_integrator_t (FILE *log, t_commrec *cr,

                                 int nfile,const t_filenm fnm[],

                                 const output_env_toenv, gmx_bool bVerbose,

                                 gmx_boolbCompact, int nstglobalcomm,

                                 gmx_vsite_t*vsite, gmx_constr_t constr,

                                 int stepout,

                                 t_inputrec*inputrec,

                                 gmx_mtop_t*mtop, t_fcdata *fcd,

                                 t_state*state,

                                 t_mdatoms*mdatoms,

                                 t_nrnb *nrnb, gmx_wallcycle_t wcycle,

                                 gmx_edsam_ted,

                                 t_forcerec*fr,

                                 intrepl_ex_nst, int repl_ex_nex, int repl_ex_seed,

                                 gmx_membed_t membed,

                                 realcpt_period, real max_hours,

                                 const char*deviceOptions,

                                 unsigned longFlags,

                                 gmx_runtime_t*runtime);

原来是一个方法的typedef声明，那integrator就是eiNR个包含gmx_integrator_t函数的gmx_intp_t结构体数组。有点绕。

通过integrator定义前面的注释，我们找到了eiNR在enums.h中的定义

enum {

    eiMD, eiSteep, eiCG, eiBD,eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiNR

};

但是不理解里面说的match是怎么match的。

下一次对主要嫌疑人的integrator见面在这：

    if (integrator[inputrec->eI].func ==do_md)

    {

        /* Turn on signal handling on all nodes*/

        /*

         * (A user signal from the PME nodes(if any)

         * is communicated to the PP nodes.

         */

        signal_handler_install();

    }

这里好像注册了一个信号，具体是干什么的，还未知。

然后就是：

/* Now do whatever the userwants us to do (how flexible...) */

        integrator[inputrec->eI].func(fplog,cr, nfile, fnm,

                                      oenv,bVerbose, bCompact,

                                      nstglobalcomm,

                                      vsite,constr,

                                      nstepout,inputrec, mtop,

                                      fcd,state,

                                      mdatoms,nrnb, wcycle, ed, fr,

                                     repl_ex_nst, repl_ex_nex, repl_ex_seed,

                                      membed,

                                     cpt_period, max_hours,

                                      deviceOptions,

                                      Flags,