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fix_pour.h
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fix_pour.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(pour,FixPour)
#else
#ifndef LMP_FIX_POUR_H
#define LMP_FIX_POUR_H
#include "fix.h"
namespace LAMMPS_NS {
class FixPour : public Fix {
public:
FixPour(class LAMMPS *, int, char **);
~FixPour();
int setmask();
void init();
void pre_exchange();
void reset_dt();
void *extract(const char *, int &);
private:
int ninsert,ntype,seed;
int iregion,mode,idnext,dstyle,npoly,rigidflag,shakeflag;
double radius_one,radius_max;
double radius_lo,radius_hi;
double *radius_poly,*frac_poly;
double density_lo,density_hi;
double volfrac;
int maxattempt;
int region_style;
double rate;
double vxlo,vxhi,vylo,vyhi,vy,vz;
double xlo,xhi,ylo,yhi,zlo,zhi;
double xc,yc,rc;
double grav;
char *idrigid,*idshake;
class Molecule *onemol;
int natom;
double **coords;
imageint *imageflags;
class Fix *fixrigid,*fixshake;
double oneradius;
int me,nprocs;
int *recvcounts,*displs;
int nfreq,nfirst,ninserted,nper;
double lo_current,hi_current;
tagint maxtag_all,maxmol_all;
class RanPark *random,*random2;
void find_maxid();
int overlap(int);
int outside(int, double, double, double);
void xyz_random(double, double *);
double radius_sample();
void options(int, char **);
};
}
#endif
#endif
/* ERROR/WARNING messages:
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 read_data after simulation box is defined
The read_data command cannot be used after a read_data,
read_restart, or create_box command.
E: Cannot run 2d simulation with nonperiodic Z dimension
Use the boundary command to make the z dimension periodic in order to
run a 2d simulation.
E: Fix ID for read_data does not exist
Self-explanatory.
E: Must read Atoms before Velocities
The Atoms section of a data file must come before a Velocities
section.
E: Invalid data file section: Bonds
Atom style does not allow bonds.
E: Must read Atoms before Bonds
The Atoms section of a data file must come before a Bonds section.
E: Invalid data file section: Angles
Atom style does not allow angles.
E: Must read Atoms before Angles
The Atoms section of a data file must come before an Angles section.
E: Invalid data file section: Dihedrals
Atom style does not allow dihedrals.
E: Must read Atoms before Dihedrals
The Atoms section of a data file must come before a Dihedrals section.
E: Invalid data file section: Impropers
Atom style does not allow impropers.
E: Must read Atoms before Impropers
The Atoms section of a data file must come before an Impropers
section.
E: Invalid data file section: Ellipsoids
Atom style does not allow ellipsoids.
E: Must read Atoms before Ellipsoids
The Atoms section of a data file must come before a Ellipsoids
section.
E: Invalid data file section: Lines
Atom style does not allow lines.
E: Must read Atoms before Lines
The Atoms section of a data file must come before a Lines section.
E: Invalid data file section: Triangles
Atom style does not allow triangles.
E: Must read Atoms before Triangles
The Atoms section of a data file must come before a Triangles section.
E: Invalid data file section: Bodies
Atom style does not allow bodies.
E: Must read Atoms before Bodies
The Atoms section of a data file must come before a Bodies section.
E: Must define pair_style before Pair Coeffs
Must use a pair_style command before reading a data file that defines
Pair Coeffs.
E: Must define pair_style before PairIJ Coeffs
UNDOCUMENTED
E: Invalid data file section: Bond Coeffs
Atom style does not allow bonds.
E: Must define bond_style before Bond Coeffs
Must use a bond_style command before reading a data file that
defines Bond Coeffs.
E: Invalid data file section: Angle Coeffs
Atom style does not allow angles.
E: Must define angle_style before Angle Coeffs
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
E: Invalid data file section: Dihedral Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before Dihedral Coeffs
Must use a dihedral_style command before reading a data file that
defines Dihedral Coeffs.
E: Invalid data file section: Improper Coeffs
Atom style does not allow impropers.
E: Must define improper_style before Improper Coeffs
Must use an improper_style command before reading a data file that
defines Improper Coeffs.
E: Invalid data file section: BondBond Coeffs
Atom style does not allow angles.
E: Must define angle_style before BondBond Coeffs
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
E: Invalid data file section: BondAngle Coeffs
Atom style does not allow angles.
E: Must define angle_style before BondAngle Coeffs
Must use an angle_style command before reading a data file that
defines Angle Coeffs.
E: Invalid data file section: MiddleBondTorsion Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before MiddleBondTorsion Coeffs
Must use a dihedral_style command before reading a data file that
defines MiddleBondTorsion Coeffs.
E: Invalid data file section: EndBondTorsion Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before EndBondTorsion Coeffs
Must use a dihedral_style command before reading a data file that
defines EndBondTorsion Coeffs.
E: Invalid data file section: AngleTorsion Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before AngleTorsion Coeffs
Must use a dihedral_style command before reading a data file that
defines AngleTorsion Coeffs.
E: Invalid data file section: AngleAngleTorsion Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before AngleAngleTorsion Coeffs
Must use a dihedral_style command before reading a data file that
defines AngleAngleTorsion Coeffs.
E: Invalid data file section: BondBond13 Coeffs
Atom style does not allow dihedrals.
E: Must define dihedral_style before BondBond13 Coeffs
Must use a dihedral_style command before reading a data file that
defines BondBond13 Coeffs.
E: Invalid data file section: AngleAngle Coeffs
Atom style does not allow impropers.
E: Must define improper_style before AngleAngle Coeffs
Must use an improper_style command before reading a data file that
defines AngleAngle Coeffs.
E: Unknown identifier in data file: %s
A section of the data file cannot be read by LAMMPS.
E: No atoms in data file
The header of the data file indicated that atoms would be included,
but they were not present.
E: Needed molecular topology not in data file
UNDOCUMENTED
E: Needed bonus data not in data file
Some atom styles require bonus data. See the read_data doc page for
details.
E: Unexpected end of data file
LAMMPS hit the end of the data file while attempting to read a
section. Something is wrong with the format of the data file.
E: No ellipsoids allowed with this atom style
Self-explanatory. Check data file.
E: No lines allowed with this atom style
Self-explanatory. Check data file.
E: No triangles allowed with this atom style
Self-explanatory. Check data file.
E: No bodies allowed with this atom style
Self-explanatory. Check data file.
E: System in data file is too big
See the setting for bigint in the src/lmptype.h file.
E: No bonds allowed with this atom style
Self-explanatory. Check data file.
E: No angles allowed with this atom style
Self-explanatory. Check data file.
E: No dihedrals allowed with this atom style
Self-explanatory. Check data file.
E: No impropers allowed with this atom style
Self-explanatory. Check data file.
E: Bonds defined but no bond types
The data file header lists bonds but no bond types.
E: Angles defined but no angle types
The data file header lists angles but no angle types.
E: Dihedrals defined but no dihedral types
The data file header lists dihedrals but no dihedral types.
E: Impropers defined but no improper types
The data file header lists improper but no improper types.
E: No molecule topology allowed with atom style template
UNDOCUMENTED
E: Did not assign all atoms correctly
Atoms read in from a data file were not assigned correctly to
processors. This is likely due to some atom coordinates being
outside a non-periodic simulation box.
E: Bonds assigned incorrectly
Bonds read in from the data file were not assigned correctly to atoms.
This means there is something invalid about the topology definitions.
E: Angles assigned incorrectly
Angles read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
E: Dihedrals assigned incorrectly
Dihedrals read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
E: Impropers assigned incorrectly
Impropers read in from the data file were not assigned correctly to
atoms. This means there is something invalid about the topology
definitions.
E: Too many lines in one body in data file - boost MAXBODY
MAXBODY is a setting at the top of the src/read_data.cpp file.
Set it larger and re-compile the code.
E: Cannot open gzipped file
LAMMPS was compiled without support for reading and writing gzipped
files through a pipeline to the gzip program with -DLAMMPS_GZIP.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
U: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
U: Molecular data file has too many atoms
These kids of data files are currently limited to a number
of atoms that fits in a 32-bit integer.
U: Needed topology not in data file
The header of the data file indicated that bonds or angles or
dihedrals or impropers would be included, but they were not present.
*/

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