/* -*- 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_ONE_MOLECULE_H #define LMP_ONE_MOLECULE_H #include "pointers.h" namespace LAMMPS_NS { class Molecule : protected Pointers { public: char *id; // template id of this molecule, same for all molecules in set int nset; // if first in set, # of molecules in this set // else 0 if not first in set // number of atoms,bonds,etc in molecule int natoms; int nbonds,nangles,ndihedrals,nimpropers; int ntypes; int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; // max bond,angle,etc per atom int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; int maxspecial; // 1 if attribute defined in file, 0 if not int xflag,typeflag,qflag,radiusflag,rmassflag; int bondflag,angleflag,dihedralflag,improperflag; int nspecialflag,specialflag; int shakeflag,shakeflagflag,shakeatomflag,shaketypeflag; // 1 if attribute defined or computed, 0 if not int centerflag,massflag,comflag,inertiaflag; // 1 if molecule fields require atom IDs int tag_require; // attributes double **x; // displacement of each atom from origin int *type; // type of each atom double *q; // charge on each atom double *radius; // radius of each atom double *rmass; // mass of each atom int *num_bond; // bonds, angles, dihedrals, impropers for each atom int **bond_type; tagint **bond_atom; int *num_angle; int **angle_type; tagint **angle_atom1,**angle_atom2,**angle_atom3; int *num_dihedral; int **dihedral_type; tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; int *num_improper; int **improper_type; tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; int **nspecial; tagint **special; int *shake_flag; tagint **shake_atom; int **shake_type; double center[3]; // geometric center of molecule double masstotal; // total mass of molecule double com[3]; // center of mass of molecule double itensor[6]; // moments of inertia of molecule double inertia[3]; // principal moments of inertia of molecule double ex[3],ey[3],ez[3]; // principal axes of molecule in space coords double quat[4]; // quaternion for orientation of molecule double molradius; // radius of molecule from COM, // including finite-size particle radii int comatom; // index (1-Natom) of atom closest to COM double maxextent; // furthest any atom in molecule is from comatom double **dx; // displacement of each atom relative to center double **dxcom; // displacement of each atom relative to COM double **dxbody; // displacement of each atom relative to COM // in body frame (diagonalized interia tensor) Molecule(class LAMMPS *, char *, char *); ~Molecule(); void compute_center(); void compute_mass(); void compute_com(); void compute_inertia(); void check_attributes(int); private: int me; FILE *fp; int *count; void read(int); void coords(char *); void types(char *); void charges(char *); void diameters(char *); void masses(char *); void bonds(int, char *); void angles(int, char *); void dihedrals(int, char *); void impropers(int, char *); void nspecial_read(int, char *); void special_read(char *); void shakeflag_read(char *); void shakeatom_read(char *); void shaketype_read(char *); void initialize(); void allocate(); void deallocate(); void open(char *); void readline(char *); void parse_keyword(int, char *, char *); void skip_lines(int, char *); int parse(char *, char **, int); // void print(); }; } #endif /* ERROR/WARNING messages: E: Molecule template ID must be alphanumeric or underscore characters Self-explanatory. E: Insufficient Jacobi rotations for rigid molecule Eigensolve for rigid body was not sufficiently accurate. E: Unexpected end of molecule file Self-explanatory. E: Molecule file z center-of-mass must be 0.0 for 2d Self-explanatory. E: No atom count in molecule file Self-explanatory. E: Molecule file has bonds but no nbonds setting Self-explanatory. E: Molecule file has angles but no nangles setting Self-explanatory. E: Molecule file has dihedrals but no ndihedrals setting Self-explanatory. E: Molecule file has impropers but no nimpropers setting Self-explanatory. E: Molecule file shake flags not before shake atoms The order of the two sections is important. E: Molecule file shake flags not before shake bonds The order of the two sections is important. E: Unknown section in molecule file Self-explanatory. E: Molecule file needs both Special Bond sections Self-explanatory. E: Molecule file has special flags but no bonds Self-explanatory. E: Molecule file has bonds but no special flags UNDOCUMENTED E: Molecule file shake info is incomplete All 3 SHAKE sections are needed. E: Molecule file z coord must be 0.0 for 2d Self-explanatory. E: Invalid atom type in molecule file Atom types must range from 1 to specified # of types. E: Invalid atom diameter in molecule file Diameters must be >= 0.0. E: Invalid atom mass in molecule file Masses must be > 0.0. E: Invalid atom ID in Bonds section of molecule file Self-explanatory. E: Invalid bond type in Bonds section of molecule file Self-explanatory. E: Invalid atom ID in Angles section of molecule file Self-explanatory. E: Invalid angle type in Angles section of molecule file Self-explanatory. E: Invalid atom ID in dihedrals section of molecule file Self-explanatory. E: Invalid dihedral type in dihedrals section of molecule file Self-explanatory. E: Invalid atom ID in impropers section of molecule file Self-explanatory. E: Invalid improper type in impropers section of molecule file Self-explanatory. E: Molecule file special list does not match special count The number of values in an atom's special list does not match count. E: Invalid special atom index in molecule file Self-explanatory. E: Invalid shake flag in molecule file Self-explanatory. E: Invalid shake atom in molecule file Self-explanatory. E: Invalid shake bond type in molecule file Self-explanatory. E: Invalid shake angle type in molecule file Self-explanatory. W: Molecule attributes do not match system attributes An attribute is specified (e.g. diameter, charge) that is not defined for the specified atom style. E: Molecule topology type exceeds system topology type The number of bond, angle, etc types in the molecule exceeds the system setting. See the create_box command for how to specify these values. E: Molecule toplogy/atom exceeds system topology/atom The number of bonds, angles, etc per-atom in the molecule exceeds the system setting. See the create_box command for how to specify these values. W: Molecule has bond topology but no special bond settings This means the bonded atoms will not be excluded in pair-wise interactions. E: Cannot open molecule file %s The specified file cannot be opened. Check that the path and name are correct. */