Commit b866e066 authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #24 from rbberger/info_command_styles 

Info command extensions
parents 5d0da95a 1f901c9b

doc/html/info.html

+26 −4
Original line number Diff line number Diff line
@@ -131,10 +131,11 @@ 
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">info</span> <span class="n">args</span>

</pre></div>

</div>

<dl class="docutils">

<dt>args = one or more of the following keywords: <em>out</em>, <em>all</em>, <em>system</em>, <em>communication</em>, <em>computes</em>, <em>dumps</em>, <em>fixes</em>, <em>groups</em>, <em>regions</em>, <em>variables</em>, <em>time</em>, or <em>configuration</em></dt>

<dd><em>out</em> values = <em>screen</em>, <em>log</em>, <em>append</em> filename, <em>overwrite</em> filename:ul</dd>

</dl>

<ul class="simple">

<li>args = one or more of the following keywords: <em>out</em>, <em>all</em>, <em>system</em>, <em>communication</em>, <em>computes</em>, <em>dumps</em>, <em>fixes</em>, <em>groups</em>, <em>regions</em>, <em>variables</em>, <em>styles</em>, <em>time</em>, or <em>configuration</em></li>

<li><em>out</em> values = <em>screen</em>, <em>log</em>, <em>append</em> filename, <em>overwrite</em> filename</li>

<li><em>styles</em> values = <em>all</em>, <em>angle</em>, <em>atom</em>, <em>bond</em>, <em>compute</em>, <em>command</em>, <em>dump</em>, <em>dihedral</em>, <em>fix</em>, <em>improper</em>, <em>integrate</em>, <em>kspace</em>, <em>minimize</em>, <em>region</em></li>

</ul>

</div>

<div class="section" id="examples">

<h2>Examples</h2>
@@ -142,6 +143,8 @@ 
<span class="n">info</span> <span class="n">groups</span> <span class="n">computes</span> <span class="n">variables</span>

<span class="n">info</span> <span class="nb">all</span> <span class="n">out</span> <span class="n">log</span>

<span class="n">info</span> <span class="nb">all</span> <span class="n">out</span> <span class="n">append</span> <span class="n">info</span><span class="o">.</span><span class="n">txt</span>

<span class="n">info</span> <span class="n">styles</span> <span class="nb">all</span>

<span class="n">info</span> <span class="n">styles</span> <span class="n">atom</span>

</pre></div>

</div>

</div>
@@ -179,6 +182,24 @@ selected.</p> 
<p>The <em>variables</em> category prints a list of all currently defined

variables, their names, styles, definition and last computed value, if

available.</p>

<p>The <em>styles</em> category prints the list of styles available in LAMMPS. It

supports one of the following options to control what is printed out:</p>

<ul class="simple">

<li>all</li>

<li>angle</li>

<li>atom</li>

<li>bond</li>

<li>compute</li>

<li>command</li>

<li>dump</li>

<li>dihedral</li>

<li>fix</li>

<li>improper</li>

<li>integrate</li>

<li>kspace</li>

<li>minimize</li>

<li>region</li>

</ul>

<p>The <em>time</em> category prints the accumulated CPU and wall time for the

process that writes output (usually MPI rank 0).</p>

<p>The <em>configuration</em> command prints some information about the LAMMPS
@@ -198,6 +219,7 @@ reported.</p> 
<div class="section" id="default">

<h2>Default</h2>

<p>The <em>out</em> option has the default <em>screen</em>.</p>

<p>The <em>styles</em> option has the default <em>all</em>.</p>

</div>

</div>

doc/src/info.txt

+26 −3
Original line number Diff line number Diff line
@@ -12,15 +12,18 @@ info command :h3 


info args :pre



args = one or more of the following keywords: {out}, {all}, {system}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {time}, or {configuration}

     {out} values = {screen}, {log}, {append} filename, {overwrite} filename:ul

args = one or more of the following keywords: {out}, {all}, {system}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {styles}, {time}, or {configuration}

     {out} values = {screen}, {log}, {append} filename, {overwrite} filename

     {styles} values = {all}, {angle}, {atom}, {bond}, {compute}, {command}, {dump}, {dihedral}, {fix}, {improper}, {integrate}, {kspace}, {minimize}, {region} :ul



[Examples:]



info system

info groups computes variables

info all out log

info all out append info.txt :pre

info all out append info.txt

info styles all

info styles atom :pre



[Description:]
@@ -67,6 +70,24 @@ The {variables} category prints a list of all currently defined 
variables, their names, styles, definition and last computed value, if

available.



The {styles} category prints the list of styles available in LAMMPS. It

supports one of the following options to control what is printed out:



all

angle

atom

bond

compute

command

dump

dihedral

fix

improper

integrate

kspace

minimize

region :ul



The {time} category prints the accumulated CPU and wall time for the

process that writes output (usually MPI rank 0).
@@ -84,3 +105,5 @@ reported. 
[Default:]



The {out} option has the default {screen}.



The {styles} option has the default {all}.

src/atom.cpp

+33 −26
Original line number Diff line number Diff line
@@ -210,6 +210,15 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) 


  datamask = ALL_MASK;

  datamask_ext = ALL_MASK;



  avec_map = new AtomVecCreatorMap();



#define ATOM_CLASS

#define AtomStyle(key,Class) \

  (*avec_map)[#key] = &avec_creator<Class>;

#include "style_atom.h"

#undef AtomStyle

#undef ATOM_CLASS

}



/* ---------------------------------------------------------------------- */
@@ -218,6 +227,7 @@ Atom::~Atom() 
{

  delete [] atom_style;

  delete avec;

  delete avec_map;



  delete [] firstgroupname;

  memory->destroy(binhead);
@@ -445,46 +455,43 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) 
      sflag = 1;

      char estyle[256];

      sprintf(estyle,"%s/%s",style,lmp->suffix);



      if (0) return NULL;



#define ATOM_CLASS

#define AtomStyle(key,Class) \

      else if (strcmp(estyle,#key) == 0) return new Class(lmp);

#include "style_atom.h"

#undef AtomStyle

#undef ATOM_CLASS

      if (avec_map->find(estyle) != avec_map->end()) {

        AtomVecCreator avec_creator = (*avec_map)[estyle];

        return avec_creator(lmp);

      }

    }



    if (lmp->suffix2) {

      sflag = 2;

      char estyle[256];

      sprintf(estyle,"%s/%s",style,lmp->suffix2);



      if (0) return NULL;



#define ATOM_CLASS

#define AtomStyle(key,Class) \

      else if (strcmp(estyle,#key) == 0) return new Class(lmp);

#include "style_atom.h"

#undef AtomStyle

#undef ATOM_CLASS

      if (avec_map->find(estyle) != avec_map->end()) {

        AtomVecCreator avec_creator = (*avec_map)[estyle];

        return avec_creator(lmp);

      }

    }

  }



  sflag = 0;

  if (0) return NULL;



#define ATOM_CLASS

#define AtomStyle(key,Class) \

  else if (strcmp(style,#key) == 0) return new Class(lmp);

#include "style_atom.h"

#undef ATOM_CLASS

  if (avec_map->find(style) != avec_map->end()) {

    AtomVecCreator avec_creator = (*avec_map)[style];

    return avec_creator(lmp);

  }



  else error->all(FLERR,"Unknown atom style");

  error->all(FLERR,"Unknown atom style");

  return NULL;

}



/* ----------------------------------------------------------------------

   one instance per AtomVec style in style_atom.h

------------------------------------------------------------------------- */



template <typename T>

AtomVec *Atom::avec_creator(LAMMPS *lmp)

{

  return new T(lmp);

}



/* ---------------------------------------------------------------------- */



void Atom::init()

src/atom.h

+11 −0
Original line number Diff line number Diff line
@@ -15,6 +15,8 @@ 
#define LMP_ATOM_H



#include "pointers.h"

#include <map>

#include <string>



namespace LAMMPS_NS {
@@ -197,6 +199,12 @@ class Atom : protected Pointers { 


  int *sametag;      // sametag[I] = next atom with same ID, -1 if no more



  // AtomVec factory types and map



  typedef AtomVec *(*AtomVecCreator)(LAMMPS *);

  typedef std::map<std::string,AtomVecCreator> AtomVecCreatorMap;

  AtomVecCreatorMap *avec_map;



  // functions



  Atom(class LAMMPS *);
@@ -322,6 +330,9 @@ class Atom : protected Pointers { 


  void setup_sort_bins();

  int next_prime(int);



 private:

  template <typename T> static AtomVec *avec_creator(LAMMPS *);

};



}

src/domain.cpp

+37 −34
Original line number Diff line number Diff line
@@ -105,6 +105,15 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp) 
  regions = NULL;



  copymode = 0;



  region_map = new RegionCreatorMap();



#define REGION_CLASS

#define RegionStyle(key,Class) \

  (*region_map)[#key] = &region_creator<Class>;

#include "style_region.h"

#undef RegionStyle

#undef REGION_CLASS

}



/* ---------------------------------------------------------------------- */
@@ -116,6 +125,8 @@ Domain::~Domain() 
  delete lattice;

  for (int i = 0; i < nregion; i++) delete regions[i];

  memory->sfree(regions);



  delete region_map;

}



/* ---------------------------------------------------------------------- */
@@ -1524,51 +1535,33 @@ void Domain::add_region(int narg, char **arg) 
    if (lmp->suffix) {

      char estyle[256];

      sprintf(estyle,"%s/%s",arg[1],lmp->suffix);



      if (0) return;



#define REGION_CLASS

#define RegionStyle(key,Class) \

      else if (strcmp(estyle,#key) == 0) { \

            regions[nregion] = new Class(lmp,narg,arg); \

            regions[nregion]->init(); \

            nregion++; \

            return; \

      if (region_map->find(estyle) != region_map->end()) {

        RegionCreator region_creator = (*region_map)[estyle];

        regions[nregion] = region_creator(lmp, narg, arg);

        regions[nregion]->init();

        nregion++;

        return;

      }

#include "style_region.h"

#undef RegionStyle

#undef REGION_CLASS

    }



    if (lmp->suffix2) {

      char estyle[256];

      sprintf(estyle,"%s/%s",arg[1],lmp->suffix2);



      if (0) return;



#define REGION_CLASS

#define RegionStyle(key,Class) \

      else if (strcmp(estyle,#key) == 0) { \

            regions[nregion] = new Class(lmp,narg,arg); \

            regions[nregion]->init(); \

            nregion++; \

            return; \

      if (region_map->find(estyle) != region_map->end()) {

        RegionCreator region_creator = (*region_map)[estyle];

        regions[nregion] = region_creator(lmp, narg, arg);

        regions[nregion]->init();

        nregion++;

        return;

      }

#include "style_region.h"

#undef RegionStyle

#undef REGION_CLASS

    }

  }



  if (strcmp(arg[1],"none") == 0) error->all(FLERR,"Unknown region style");



#define REGION_CLASS

#define RegionStyle(key,Class) \

  else if (strcmp(arg[1],#key) == 0) \

    regions[nregion] = new Class(lmp,narg,arg);

#include "style_region.h"

#undef REGION_CLASS



  if (region_map->find(arg[1]) != region_map->end()) {

    RegionCreator region_creator = (*region_map)[arg[1]];

    regions[nregion] = region_creator(lmp, narg, arg);

  }

  else error->all(FLERR,"Unknown region style");



  // initialize any region variables via init()
@@ -1578,6 +1571,16 @@ void Domain::add_region(int narg, char **arg) 
  nregion++;

}



/* ----------------------------------------------------------------------

   one instance per region style in style_region.h

------------------------------------------------------------------------- */



template <typename T>

Region *Domain::region_creator(LAMMPS *lmp, int narg, char ** arg)

{

  return new T(lmp, narg, arg);

}



/* ----------------------------------------------------------------------

   delete a region

------------------------------------------------------------------------- */

CRA Git | Maintained and supported by SUSTech CRA and CCSE