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lammps/src/input.h

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/* -*- 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 "stdio.h"
#include "pointers.h"
#include <map>
#include <string>
namespace LAMMPS_NS {
class Input : protected Pointers {
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
private:
int me; // proc ID
char *command; // ptr to current command
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 echo_screen; // 0 = no, 1 = yes
int echo_log; // 0 = no, 1 = yes
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
int ifthenelse_flag; // 1 if executing commands inside an if-then-else
FILE **infiles; // list of open input files
typedef void (*CommandCreator)(LAMMPS *, int, char **);
std::map<std::string,CommandCreator> *command_map;
template <typename T> static void command_creator(LAMMPS *, int, char **);
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 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 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: Input line quote not followed by whitespace
An end quote must be followed by whitespace.
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
Input script line contained a variable that could not be substituted
for.
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.
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: 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 afer a read_data, read_restart, or
create_box command.
E: Package cuda command without USER-CUDA installed
The USER-CUDA package must be installed via "make yes-user-cuda"
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.
*/
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