lammps-sys 0.6.0

/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#ifndef LMP_INPUT_H
#define LMP_INPUT_H

#include "pointers.h"
#include <map>
#include <string>

namespace LAMMPS_NS {

class Input : protected Pointers {
  friend class Info;
  friend class Error;
  friend class Deprecated;

 public:
  int narg;                    // # of command args
  char **arg;                  // parsed args for command
  class Variable *variable;    // defined variables

  Input(class LAMMPS *, int, char **);
  ~Input();
  void file();                   // process all input
  void file(const char *);       // process an input script
  char *one(const char *);       // process a single command
  void substitute(char *&, char *&, int &, int &, int);
                                 // substitute for variables in a string
  int expand_args(int, char **, int, char **&);  // expand args due to wildcard
  void write_echo(const char *); // send text to active echo file pointers
  
 protected:
  char *command;               // ptr to current command
  int echo_screen;             // 0 = no, 1 = yes
  int echo_log;                // 0 = no, 1 = yes

 private:
  int me;                      // proc ID
  int maxarg;                  // max # of args in arg
  char *line,*copy,*work;      // input line & copy and work string
  int maxline,maxcopy,maxwork; // max lengths of char strings
  int nfile,maxfile;           // current # and max # of open input files
  int label_active;            // 0 = no label, 1 = looking for label
  char *labelstr;              // label string being looked for
  int jump_skip;               // 1 if skipping next jump, 0 otherwise

  FILE **infiles;              // list of open input files

 public:
  typedef void (*CommandCreator)(LAMMPS *, int, char **);
  typedef std::map<std::string,CommandCreator> CommandCreatorMap;
  CommandCreatorMap *command_map;

 protected:
  template <typename T> static void command_creator(LAMMPS *, int, char **);

 private:
  void parse();                          // parse an input text line
  char *nextword(char *, char **);       // find next word in string with quotes
  int numtriple(char *);                 // count number of triple quotes
  void reallocate(char *&, int &, int);  // reallocate a char string
  int execute_command();                 // execute a single command

  void clear();                 // input script commands
  void echo();
  void ifthenelse();
  void include();
  void jump();
  void label();
  void log();
  void next_command();
  void partition();
  void print();
  void python();
  void quit();
  void shell();
  void variable_command();

  void angle_coeff();           // LAMMPS commands
  void angle_style();
  void atom_modify();
  void atom_style();
  void bond_coeff();
  void bond_style();
  void bond_write();
  void boundary();
  void box();
  void comm_modify();
  void comm_style();
  void compute();
  void compute_modify();
  void dielectric();
  void dihedral_coeff();
  void dihedral_style();
  void dimension();
  void dump();
  void dump_modify();
  void fix();
  void fix_modify();
  void group_command();
  void improper_coeff();
  void improper_style();
  void kspace_modify();
  void kspace_style();
  void lattice();
  void mass();
  void min_modify();
  void min_style();
  void molecule();
  void neigh_modify();
  void neighbor_command();
  void newton();
  void package();
  void pair_coeff();
  void pair_modify();
  void pair_style();
  void pair_write();
  void processors();
  void region();
  void reset_timestep();
  void restart();
  void run_style();
  void special_bonds();
  void suffix();
  void thermo();
  void thermo_modify();
  void thermo_style();
  void timestep();
  void timer_command();
  void uncompute();
  void undump();
  void unfix();
  void units();
};

}

#endif

/* ERROR/WARNING messages:

E: Label wasn't found in input script

Self-explanatory.

E: Unknown command: %s

The command is not known to LAMMPS.  Check the input script.

E: Invalid use of library file() function

This function is called thru the library interface.  This
error should not occur.  Contact the developers if it does.

E: Cannot open input script %s

Self-explanatory.

E: Unbalanced quotes in input line

No matching end double quote was found following a leading double
quote.

E: Incorrect conversion in format string

An immediate variable with format suffix was not using
either a %f, a %g, or a %e conversion in the format suffix.

E: Input line quote not followed by white-space

An end quote must be followed by white-space.

E: Invalid variable name

Variable name used in an input script line is invalid.

E: Invalid immediate variable

Syntax of immediate value is incorrect.

E: Substitution for illegal variable %s

UNDOCUMENTED

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Cannot use include command within an if command

Self-explanatory.

E: Cannot open logfile %s

The LAMMPS log file specified in the input script cannot be opened.
Check that the path and name are correct.

E: Cannot open print file %s

Self-explanatory.

W: Shell command '%s' failed with error '%s'

Self-explanatory.

W: Shell command returned with non-zero status

This may indicate the shell command did not operate as expected.

E: Angle_coeff command before simulation box is defined

The angle_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Angle_coeff command before angle_style is defined

Coefficients cannot be set in the data file or via the angle_coeff
command until an angle_style has been assigned.

E: Angle_coeff command when no angles allowed

The chosen atom style does not allow for angles to be defined.

E: Angle_style command when no angles allowed

The chosen atom style does not allow for angles to be defined.

E: Atom_style command after simulation box is defined

The atom_style command cannot be used after a read_data,
read_restart, or create_box command.

E: Bond_coeff command before simulation box is defined

The bond_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Bond_coeff command before bond_style is defined

Coefficients cannot be set in the data file or via the bond_coeff
command until an bond_style has been assigned.

E: Bond_coeff command when no bonds allowed

The chosen atom style does not allow for bonds to be defined.

E: Bond_style command when no bonds allowed

The chosen atom style does not allow for bonds to be defined.

E: Bond_write command when no bonds allowed

UNDOCUMENTED

E: Bond_write command before bond_style is defined

UNDOCUMENTED

E: Boundary command after simulation box is defined

The boundary command cannot be used after a read_data, read_restart,
or create_box command.

E: Box command after simulation box is defined

The box command cannot be used after a read_data, read_restart, or
create_box command.

E: Dihedral_coeff command before simulation box is defined

The dihedral_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Dihedral_coeff command before dihedral_style is defined

Coefficients cannot be set in the data file or via the dihedral_coeff
command until an dihedral_style has been assigned.

E: Dihedral_coeff command when no dihedrals allowed

The chosen atom style does not allow for dihedrals to be defined.

E: Dihedral_style command when no dihedrals allowed

The chosen atom style does not allow for dihedrals to be defined.

E: Dimension command after simulation box is defined

The dimension command cannot be used after a read_data,
read_restart, or create_box command.

E: Improper_coeff command before simulation box is defined

The improper_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Improper_coeff command before improper_style is defined

Coefficients cannot be set in the data file or via the improper_coeff
command until an improper_style has been assigned.

E: Improper_coeff command when no impropers allowed

The chosen atom style does not allow for impropers to be defined.

E: Improper_style command when no impropers allowed

The chosen atom style does not allow for impropers to be defined.

E: KSpace style has not yet been set

Cannot use kspace_modify command until a kspace style is set.

E: Mass command before simulation box is defined

The mass command cannot be used before a read_data, read_restart, or
create_box command.

E: Min_style command before simulation box is defined

The min_style command cannot be used before a read_data, read_restart,
or create_box command.

E: Newton bond change after simulation box is defined

The newton command cannot be used to change the newton bond value
after a read_data, read_restart, or create_box command.

E: Package command after simulation box is defined

The package command cannot be used after a read_data, read_restart, or
create_box command.

E: Package gpu command without GPU package installed

The GPU package must be installed via "make yes-gpu" before LAMMPS is
built.

E: Package kokkos command without KOKKOS package enabled

The KOKKOS package must be installed via "make yes-kokkos" before
LAMMPS is built, and the "-k on" must be used to enable the package.

E: Package omp command without USER-OMP package installed

The USER-OMP package must be installed via "make yes-user-omp" before
LAMMPS is built.

E: Package intel command without USER-INTEL package installed

The USER-INTEL package must be installed via "make yes-user-intel"
before LAMMPS is built.

E: Pair_coeff command before simulation box is defined

The pair_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Pair_coeff command before pair_style is defined

Self-explanatory.

E: Pair_modify command before pair_style is defined

Self-explanatory.

E: Pair_write command before pair_style is defined

Self-explanatory.

E: Processors command after simulation box is defined

The processors command cannot be used after a read_data, read_restart,
or create_box command.

E: Run_style command before simulation box is defined

The run_style command cannot be used before a read_data,
read_restart, or create_box command.

E: Units command after simulation box is defined

The units command cannot be used after a read_data, read_restart, or
create_box command.

U: Substitution for illegal variable

Input script line contained a variable that could not be substituted
for.

*/