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read_data.cpp
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Tue, Dec 24, 14:10

read_data.cpp
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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.
------------------------------------------------------------------------- */
// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
// due to OpenMPI bug which sets INT64_MAX via its mpi.h
// before lmptype.h can set flags to insure it is done correctly
#include "lmptype.h"
#include <mpi.h>
#include <math.h>
#include <string.h>
#include <stdlib.h>
#include <ctype.h>
#include "read_data.h"
#include "atom.h"
#include "atom_vec.h"
#include "atom_vec_ellipsoid.h"
#include "atom_vec_line.h"
#include "atom_vec_tri.h"
#include "force.h"
#include "molecule.h"
#include "group.h"
#include "comm.h"
#include "update.h"
#include "modify.h"
#include "fix.h"
#include "force.h"
#include "pair.h"
#include "domain.h"
#include "bond.h"
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "special.h"
#include "irregular.h"
#include "error.h"
#include "memory.h"
using namespace LAMMPS_NS;
#define MAXLINE 256
#define LB_FACTOR 1.1
#define CHUNK 1024
#define DELTA 4 // must be 2 or larger
#define MAXBODY 32 // max # of lines in one body
// customize for new sections
#define NSECTIONS 25 // change when add to header::section_keywords
enum{NONE,APPEND,VALUE,MERGE};
// pair style suffixes to ignore
// when matching Pair Coeffs comment to currently-defined pair style
const char *suffixes[] = {"/cuda","/gpu","/opt","/omp","/kk",
"/coul/cut","/coul/long","/coul/msm",
"/coul/dsf","/coul/debye","/coul/charmm",
NULL};
/* ---------------------------------------------------------------------- */
ReadData::ReadData(LAMMPS *lmp) : Pointers(lmp)
{
MPI_Comm_rank(world,&me);
line = new char[MAXLINE];
copy = new char[MAXLINE];
keyword = new char[MAXLINE];
style = new char[MAXLINE];
buffer = new char[CHUNK*MAXLINE];
narg = maxarg = 0;
arg = NULL;
fp = NULL;
// customize for new sections
// pointers to atom styles that store extra info
nellipsoids = 0;
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
nlines = 0;
avec_line = (AtomVecLine *) atom->style_match("line");
ntris = 0;
avec_tri = (AtomVecTri *) atom->style_match("tri");
nbodies = 0;
avec_body = (AtomVecBody *) atom->style_match("body");
}
/* ---------------------------------------------------------------------- */
ReadData::~ReadData()
{
delete [] line;
delete [] copy;
delete [] keyword;
delete [] style;
delete [] buffer;
memory->sfree(arg);
for (int i = 0; i < nfix; i++) {
delete [] fix_header[i];
delete [] fix_section[i];
}
memory->destroy(fix_index);
memory->sfree(fix_header);
memory->sfree(fix_section);
}
/* ---------------------------------------------------------------------- */
void ReadData::command(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal read_data command");
// optional args
addflag = NONE;
coeffflag = 1;
id_offset = 0;
offsetflag = shiftflag = 0;
toffset = boffset = aoffset = doffset = ioffset = 0;
shift[0] = shift[1] = shift[2] = 0.0;
extra_atom_types = extra_bond_types = extra_angle_types =
extra_dihedral_types = extra_improper_types = 0;
groupbit = 0;
nfix = 0;
fix_index = NULL;
fix_header = NULL;
fix_section = NULL;
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"add") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
if (strcmp(arg[iarg+1],"append") == 0) addflag = APPEND;
else if (strcmp(arg[iarg+1],"merge") == 0) addflag = MERGE;
else {
addflag = VALUE;
bigint offset = force->bnumeric(FLERR,arg[iarg+1]);
if (offset > MAXTAGINT)
error->all(FLERR,"Read data add offset is too big");
id_offset = offset;
}
iarg += 2;
} else if (strcmp(arg[iarg],"offset") == 0) {
if (iarg+6 > narg) error->all(FLERR,"Illegal read_data command");
offsetflag = 1;
toffset = force->inumeric(FLERR,arg[iarg+1]);
boffset = force->inumeric(FLERR,arg[iarg+2]);
aoffset = force->inumeric(FLERR,arg[iarg+3]);
doffset = force->inumeric(FLERR,arg[iarg+4]);
ioffset = force->inumeric(FLERR,arg[iarg+5]);
if (toffset < 0 || boffset < 0 || aoffset < 0 ||
doffset < 0 || ioffset < 0)
error->all(FLERR,"Illegal read_data command");
iarg += 6;
} else if (strcmp(arg[iarg],"shift") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal read_data command");
shiftflag = 1;
shift[0] = force->numeric(FLERR,arg[iarg+1]);
shift[1] = force->numeric(FLERR,arg[iarg+2]);
shift[2] = force->numeric(FLERR,arg[iarg+3]);
if (domain->dimension == 2 && shift[2] != 0.0)
error->all(FLERR,"Non-zero read_data shift z value for 2d simulation");
iarg += 4;
} else if (strcmp(arg[iarg],"nocoeff") == 0) {
coeffflag = 0;
iarg ++;
} else if (strcmp(arg[iarg],"extra/atom/types") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
extra_atom_types = force->inumeric(FLERR,arg[iarg+1]);
if (extra_atom_types < 0) error->all(FLERR,"Illegal read_data command");
iarg += 2;
} else if (strcmp(arg[iarg],"extra/bond/types") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
if (!atom->avec->bonds_allow)
error->all(FLERR,"No bonds allowed with this atom style");
extra_bond_types = force->inumeric(FLERR,arg[iarg+1]);
if (extra_bond_types < 0) error->all(FLERR,"Illegal read_data command");
iarg += 2;
} else if (strcmp(arg[iarg],"extra/angle/types") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
if (!atom->avec->angles_allow)
error->all(FLERR,"No angles allowed with this atom style");
extra_angle_types = force->inumeric(FLERR,arg[iarg+1]);
if (extra_angle_types < 0) error->all(FLERR,"Illegal read_data command");
iarg += 2;
} else if (strcmp(arg[iarg],"extra/dihedral/types") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
if (!atom->avec->dihedrals_allow)
error->all(FLERR,"No dihedrals allowed with this atom style");
extra_dihedral_types = force->inumeric(FLERR,arg[iarg+1]);
if (extra_dihedral_types < 0)
error->all(FLERR,"Illegal read_data command");
iarg += 2;
} else if (strcmp(arg[iarg],"extra/improper/types") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
if (!atom->avec->impropers_allow)
error->all(FLERR,"No impropers allowed with this atom style");
extra_improper_types = force->inumeric(FLERR,arg[iarg+1]);
if (extra_improper_types < 0)
error->all(FLERR,"Illegal read_data command");
iarg += 2;
} else if (strcmp(arg[iarg],"group") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
int igroup = group->find_or_create(arg[iarg+1]);
groupbit = group->bitmask[igroup];
iarg += 2;
} else if (strcmp(arg[iarg],"fix") == 0) {
if (iarg+4 > narg)
error->all(FLERR,"Illegal read_data command");
memory->grow(fix_index,nfix+1,"read_data:fix_index");
fix_header = (char **)
memory->srealloc(fix_header,(nfix+1)*sizeof(char *),
"read_data:fix_header");
fix_section = (char **)
memory->srealloc(fix_section,(nfix+1)*sizeof(char *),
"read_data:fix_section");
fix_index[nfix] = modify->find_fix(arg[iarg+1]);
if (fix_index[nfix] < 0)
error->all(FLERR,"Fix ID for read_data does not exist");
if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = NULL;
else {
int n = strlen(arg[iarg+2]) + 1;
fix_header[nfix] = new char[n];
strcpy(fix_header[nfix],arg[iarg+2]);
}
int n = strlen(arg[iarg+3]) + 1;
fix_section[nfix] = new char[n];
strcpy(fix_section[nfix],arg[iarg+3]);
nfix++;
iarg += 4;
} else error->all(FLERR,"Illegal read_data command");
}
// error checks
if (domain->dimension == 2 && domain->zperiodic == 0)
error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
if (domain->box_exist && !addflag)
error->all(FLERR,"Cannot read_data without add keyword "
"after simulation box is defined");
if (!domain->box_exist && addflag)
error->all(FLERR,"Cannot use read_data add before "
"simulation box is defined");
if (offsetflag && addflag == NONE)
error->all(FLERR,"Cannot use read_data offset without add flag");
if (shiftflag && addflag == NONE)
error->all(FLERR,"Cannot use read_data shift without add flag");
if (addflag != NONE &&
(extra_atom_types || extra_bond_types || extra_angle_types ||
extra_dihedral_types || extra_improper_types))
error->all(FLERR,"Cannot use read_data extra with add flag");
// first time system initialization
if (addflag == NONE) {
domain->box_exist = 1;
update->ntimestep = 0;
}
// compute atomID offset for addflag = MERGE
if (addflag == APPEND) {
tagint *tag = atom->tag;
int nlocal = atom->nlocal;
tagint max = 0;
for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]);
MPI_Allreduce(&max,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
}
// set up pointer to hold original styles while we replace them with "zero"
Pair *saved_pair = NULL;
Bond *saved_bond = NULL;
Angle *saved_angle = NULL;
Dihedral *saved_dihedral = NULL;
Improper *saved_improper = NULL;
KSpace *saved_kspace = NULL;
if (coeffflag == 0) {
char *coeffs[2];
coeffs[0] = (char *) "10.0";
coeffs[1] = (char *) "nocoeff";
saved_pair = force->pair;
force->pair = NULL;
force->create_pair("zero",0);
if (force->pair) force->pair->settings(2,coeffs);
coeffs[0] = coeffs[1];
saved_bond = force->bond;
force->bond = NULL;
force->create_bond("zero",0);
if (force->bond) force->bond->settings(1,coeffs);
saved_angle = force->angle;
force->angle = NULL;
force->create_angle("zero",0);
if (force->angle) force->angle->settings(1,coeffs);
saved_dihedral = force->dihedral;
force->dihedral = NULL;
force->create_dihedral("zero",0);
if (force->dihedral) force->dihedral->settings(1,coeffs);
saved_improper = force->improper;
force->improper = NULL;
force->create_improper("zero",0);
if (force->improper) force->improper->settings(1,coeffs);
saved_kspace = force->kspace;
force->kspace = NULL;
}
// -----------------------------------------------------------------
// perform 1-pass read if no molecular topology in file
// perform 2-pass read if molecular topology,
// first pass calculates max topology/atom
// flags for this data file
int atomflag,topoflag;
int bondflag,angleflag,dihedralflag,improperflag;
int ellipsoidflag,lineflag,triflag,bodyflag;
atomflag = topoflag = 0;
bondflag = angleflag = dihedralflag = improperflag = 0;
ellipsoidflag = lineflag = triflag = bodyflag = 0;
// values in this data file
natoms = ntypes = 0;
nbonds = nangles = ndihedrals = nimpropers = 0;
nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
triclinic = 0;
keyword[0] = '\0';
nlocal_previous = atom->nlocal;
int firstpass = 1;
while (1) {
// open file on proc 0
if (me == 0) {
if (firstpass && screen) fprintf(screen,"Reading data file ...\n");
open(arg[0]);
} else fp = NULL;
// read header info
header(firstpass);
// problem setup using info from header
// only done once, if firstpass and first data file
// apply extra settings before grow(), even if no topology in file
// deallocate() insures new settings are used for topology arrays
// if per-atom topology is in file, another grow() is done below
if (firstpass && addflag == NONE) {
atom->bond_per_atom = atom->extra_bond_per_atom;
atom->angle_per_atom = atom->extra_angle_per_atom;
atom->dihedral_per_atom = atom->extra_dihedral_per_atom;
atom->improper_per_atom = atom->extra_improper_per_atom;
int n;
if (comm->nprocs == 1) n = static_cast<int> (atom->natoms);
else n = static_cast<int> (LB_FACTOR * atom->natoms / comm->nprocs);
atom->allocate_type_arrays();
atom->deallocate_topology();
atom->avec->grow(n);
domain->boxlo[0] = boxlo[0]; domain->boxhi[0] = boxhi[0];
domain->boxlo[1] = boxlo[1]; domain->boxhi[1] = boxhi[1];
domain->boxlo[2] = boxlo[2]; domain->boxhi[2] = boxhi[2];
if (triclinic) {
domain->triclinic = 1;
domain->xy = xy; domain->xz = xz; domain->yz = yz;
}
domain->print_box(" ");
domain->set_initial_box();
domain->set_global_box();
comm->set_proc_grid();
domain->set_local_box();
}
// change simulation box to be union of existing box and new box + shift
// only done if firstpass and not first data file
if (firstpass && addflag != NONE) {
domain->boxlo[0] = MIN(domain->boxlo[0],boxlo[0]+shift[0]);
domain->boxhi[0] = MAX(domain->boxhi[0],boxhi[0]+shift[0]);
domain->boxlo[1] = MIN(domain->boxlo[1],boxlo[1]+shift[1]);
domain->boxhi[1] = MAX(domain->boxhi[1],boxhi[1]+shift[1]);
domain->boxlo[2] = MIN(domain->boxlo[2],boxlo[2]+shift[2]);
domain->boxhi[2] = MAX(domain->boxhi[2],boxhi[2]+shift[2]);
// NOTE: not sure what to do about tilt value in subsequent data files
//if (triclinic) {
// domain->xy = xy; domain->xz = xz; domain->yz = yz;
// }
domain->print_box(" ");
domain->set_initial_box();
domain->set_global_box();
comm->set_proc_grid();
domain->set_local_box();
}
// customize for new sections
// read rest of file in free format
while (strlen(keyword)) {
// if special fix matches, it processes section
if (nfix) {
int i;
for (i = 0; i < nfix; i++)
if (strcmp(keyword,fix_section[i]) == 0) {
if (firstpass) fix(fix_index[i],keyword);
else skip_lines(modify->fix[fix_index[i]]->
read_data_skip_lines(keyword));
parse_keyword(0);
break;
}
if (i < nfix) continue;
}
if (strcmp(keyword,"Atoms") == 0) {
atomflag = 1;
if (firstpass) {
if (me == 0 && !style_match(style,atom->atom_style))
error->warning(FLERR,"Atom style in data file differs "
"from currently defined atom style");
atoms();
} else skip_lines(natoms);
} else if (strcmp(keyword,"Velocities") == 0) {
if (atomflag == 0)
error->all(FLERR,"Must read Atoms before Velocities");
if (firstpass) velocities();
else skip_lines(natoms);
} else if (strcmp(keyword,"Bonds") == 0) {
topoflag = bondflag = 1;
if (nbonds == 0)
error->all(FLERR,"Invalid data file section: Bonds");
if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bonds");
bonds(firstpass);
} else if (strcmp(keyword,"Angles") == 0) {
topoflag = angleflag = 1;
if (nangles == 0)
error->all(FLERR,"Invalid data file section: Angles");
if (atomflag == 0) error->all(FLERR,"Must read Atoms before Angles");
angles(firstpass);
} else if (strcmp(keyword,"Dihedrals") == 0) {
topoflag = dihedralflag = 1;
if (ndihedrals == 0)
error->all(FLERR,"Invalid data file section: Dihedrals");
if (atomflag == 0) error->all(FLERR,"Must read Atoms before Dihedrals");
dihedrals(firstpass);
} else if (strcmp(keyword,"Impropers") == 0) {
topoflag = improperflag = 1;
if (nimpropers == 0)
error->all(FLERR,"Invalid data file section: Impropers");
if (atomflag == 0) error->all(FLERR,"Must read Atoms before Impropers");
impropers(firstpass);
} else if (strcmp(keyword,"Ellipsoids") == 0) {
ellipsoidflag = 1;
if (!avec_ellipsoid)
error->all(FLERR,"Invalid data file section: Ellipsoids");
if (atomflag == 0)
error->all(FLERR,"Must read Atoms before Ellipsoids");
if (firstpass)
bonus(nellipsoids,(AtomVec *) avec_ellipsoid,"ellipsoids");
else skip_lines(nellipsoids);
} else if (strcmp(keyword,"Lines") == 0) {
lineflag = 1;
if (!avec_line)
error->all(FLERR,"Invalid data file section: Lines");
if (atomflag == 0) error->all(FLERR,"Must read Atoms before Lines");
if (firstpass) bonus(nlines,(AtomVec *) avec_line,"lines");
else skip_lines(nlines);
} else if (strcmp(keyword,"Triangles") == 0) {
triflag = 1;
if (!avec_tri)
error->all(FLERR,"Invalid data file section: Triangles");
if (atomflag == 0) error->all(FLERR,"Must read Atoms before Triangles");
if (firstpass) bonus(ntris,(AtomVec *) avec_tri,"triangles");
else skip_lines(ntris);
} else if (strcmp(keyword,"Bodies") == 0) {
bodyflag = 1;
if (!avec_body)
error->all(FLERR,"Invalid data file section: Bodies");
if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bodies");
bodies(firstpass);
} else if (strcmp(keyword,"Masses") == 0) {
if (firstpass) mass();
else skip_lines(ntypes);
} else if (strcmp(keyword,"Pair Coeffs") == 0) {
if (force->pair == NULL)
error->all(FLERR,"Must define pair_style before Pair Coeffs");
if (firstpass) {
if (me == 0 && !style_match(style,force->pair_style))
error->warning(FLERR,"Pair style in data file differs "
"from currently defined pair style");
paircoeffs();
} else skip_lines(ntypes);
} else if (strcmp(keyword,"PairIJ Coeffs") == 0) {
if (force->pair == NULL)
error->all(FLERR,"Must define pair_style before PairIJ Coeffs");
if (firstpass) {
if (me == 0 && !style_match(style,force->pair_style))
error->warning(FLERR,"Pair style in data file differs "
"from currently defined pair style");
pairIJcoeffs();
} else skip_lines(ntypes*(ntypes+1)/2);
} else if (strcmp(keyword,"Bond Coeffs") == 0) {
if (atom->avec->bonds_allow == 0)
error->all(FLERR,"Invalid data file section: Bond Coeffs");
if (force->bond == NULL)
error->all(FLERR,"Must define bond_style before Bond Coeffs");
if (firstpass) {
if (me == 0 && !style_match(style,force->bond_style))
error->warning(FLERR,"Bond style in data file differs "
"from currently defined bond style");
bondcoeffs();
} else skip_lines(nbondtypes);
} else if (strcmp(keyword,"Angle Coeffs") == 0) {
if (atom->avec->angles_allow == 0)
error->all(FLERR,"Invalid data file section: Angle Coeffs");
if (force->angle == NULL)
error->all(FLERR,"Must define angle_style before Angle Coeffs");
if (firstpass) {
if (me == 0 && !style_match(style,force->angle_style))
error->warning(FLERR,"Angle style in data file differs "
"from currently defined angle style");
anglecoeffs(0);
} else skip_lines(nangletypes);
} else if (strcmp(keyword,"Dihedral Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,"Invalid data file section: Dihedral Coeffs");
if (force->dihedral == NULL)
error->all(FLERR,"Must define dihedral_style before Dihedral Coeffs");
if (firstpass) {
if (me == 0 && !style_match(style,force->dihedral_style))
error->warning(FLERR,"Dihedral style in data file differs "
"from currently defined dihedral style");
dihedralcoeffs(0);
} else skip_lines(ndihedraltypes);
} else if (strcmp(keyword,"Improper Coeffs") == 0) {
if (atom->avec->impropers_allow == 0)
error->all(FLERR,"Invalid data file section: Improper Coeffs");
if (force->improper == NULL)
error->all(FLERR,"Must define improper_style before Improper Coeffs");
if (firstpass) {
if (me == 0 && !style_match(style,force->improper_style))
error->warning(FLERR,"Improper style in data file differs "
"from currently defined improper style");
impropercoeffs(0);
} else skip_lines(nimpropertypes);
} else if (strcmp(keyword,"BondBond Coeffs") == 0) {
if (atom->avec->angles_allow == 0)
error->all(FLERR,"Invalid data file section: BondBond Coeffs");
if (force->angle == NULL)
error->all(FLERR,"Must define angle_style before BondBond Coeffs");
if (firstpass) anglecoeffs(1);
else skip_lines(nangletypes);
} else if (strcmp(keyword,"BondAngle Coeffs") == 0) {
if (atom->avec->angles_allow == 0)
error->all(FLERR,"Invalid data file section: BondAngle Coeffs");
if (force->angle == NULL)
error->all(FLERR,"Must define angle_style before BondAngle Coeffs");
if (firstpass) anglecoeffs(2);
else skip_lines(nangletypes);
} else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,
"Invalid data file section: MiddleBondTorsion Coeffs");
if (force->dihedral == NULL)
error->all(FLERR,
"Must define dihedral_style before "
"MiddleBondTorsion Coeffs");
if (firstpass) dihedralcoeffs(1);
else skip_lines(ndihedraltypes);
} else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,"Invalid data file section: EndBondTorsion Coeffs");
if (force->dihedral == NULL)
error->all(FLERR,
"Must define dihedral_style before EndBondTorsion Coeffs");
if (firstpass) dihedralcoeffs(2);
else skip_lines(ndihedraltypes);
} else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,"Invalid data file section: AngleTorsion Coeffs");
if (force->dihedral == NULL)
error->all(FLERR,
"Must define dihedral_style before AngleTorsion Coeffs");
if (firstpass) dihedralcoeffs(3);
else skip_lines(ndihedraltypes);
} else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,
"Invalid data file section: AngleAngleTorsion Coeffs");
if (force->dihedral == NULL)
error->all(FLERR,
"Must define dihedral_style before "
"AngleAngleTorsion Coeffs");
if (firstpass) dihedralcoeffs(4);
else skip_lines(ndihedraltypes);
} else if (strcmp(keyword,"BondBond13 Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,"Invalid data file section: BondBond13 Coeffs");
if (force->dihedral == NULL)
error->all(FLERR,
"Must define dihedral_style before BondBond13 Coeffs");
if (firstpass) dihedralcoeffs(5);
else skip_lines(ndihedraltypes);
} else if (strcmp(keyword,"AngleAngle Coeffs") == 0) {
if (atom->avec->impropers_allow == 0)
error->all(FLERR,"Invalid data file section: AngleAngle Coeffs");
if (force->improper == NULL)
error->all(FLERR,
"Must define improper_style before AngleAngle Coeffs");
if (firstpass) impropercoeffs(1);
else skip_lines(nimpropertypes);
} else {
char str[128];
sprintf(str,"Unknown identifier in data file: %s",keyword);
error->all(FLERR,str);
}
parse_keyword(0);
}
// error if natoms > 0 yet no atoms were read
if (natoms > 0 && atomflag == 0)
error->all(FLERR,"No atoms in data file");
// close file
if (me == 0) {
if (compressed) pclose(fp);
else fclose(fp);
fp = NULL;
}
// done if this was 2nd pass
if (!firstpass) break;
// at end of 1st pass, error check for required sections
// customize for new sections
if ((nbonds && !bondflag) || (nangles && !angleflag) ||
(ndihedrals && !dihedralflag) || (nimpropers && !improperflag))
error->one(FLERR,"Needed molecular topology not in data file");
if ((nellipsoids && !ellipsoidflag) || (nlines && !lineflag) ||
(ntris && !triflag) || (nbodies && !bodyflag))
error->one(FLERR,"Needed bonus data not in data file");
// break out of loop if no molecular topology in file
// else make 2nd pass
if (!topoflag) break;
firstpass = 0;
// reallocate bond,angle,diehdral,improper arrays via grow()
// will use new bond,angle,dihedral,improper per-atom values from 1st pass
// will also observe extra settings even if bond/etc topology not in file
// leaves other atom arrays unchanged, since already nmax in length
if (addflag == NONE) atom->deallocate_topology();
atom->avec->grow(atom->nmax);
}
// assign atoms added by this data file to specified group
if (groupbit) {
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = nlocal_previous; i < nlocal; i++)
mask[i] |= groupbit;
}
// create special bond lists for molecular systems
if (atom->molecular == 1) {
Special special(lmp);
special.build();
}
// for atom style template systems, count total bonds,angles,etc
if (atom->molecular == 2) {
Molecule **onemols = atom->avec->onemols;
int *molindex = atom->molindex;
int *molatom = atom->molatom;
int nlocal = atom->nlocal;
int imol,iatom;
bigint nbonds,nangles,ndihedrals,nimpropers;
nbonds = nangles = ndihedrals = nimpropers = 0;
for (int i = 0; i < nlocal; i++) {
imol = molindex[i];
iatom = molatom[i];
nbonds += onemols[imol]->num_bond[iatom];
nangles += onemols[imol]->num_angle[iatom];
ndihedrals += onemols[imol]->num_dihedral[iatom];
nimpropers += onemols[imol]->num_improper[iatom];
}
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (!force->newton_bond) {
atom->nbonds /= 2;
atom->nangles /= 3;
atom->ndihedrals /= 4;
atom->nimpropers /= 4;
}
if (me == 0) {
if (atom->nbonds) {
if (screen)
fprintf(screen," " BIGINT_FORMAT " template bonds\n",atom->nbonds);
if (logfile)
fprintf(logfile," " BIGINT_FORMAT " template bonds\n",atom->nbonds);
}
if (atom->nangles) {
if (screen)
fprintf(screen," " BIGINT_FORMAT " template angles\n",
atom->nangles);
if (logfile)
fprintf(logfile," " BIGINT_FORMAT " template angles\n",
atom->nangles);
}
if (atom->ndihedrals) {
if (screen)
fprintf(screen," " BIGINT_FORMAT " template dihedrals\n",
atom->nbonds);
if (logfile)
fprintf(logfile," " BIGINT_FORMAT " template bonds\n",
atom->ndihedrals);
}
if (atom->nimpropers) {
if (screen)
fprintf(screen," " BIGINT_FORMAT " template impropers\n",
atom->nimpropers);
if (logfile)
fprintf(logfile," " BIGINT_FORMAT " template impropers\n",
atom->nimpropers);
}
}
}
// for atom style template systems
// insure nbondtypes,etc are still consistent with template molecules,
// in case data file re-defined them
if (atom->molecular == 2) atom->avec->onemols[0]->check_attributes(1);
// if adding atoms, migrate atoms to new processors
// use irregular() b/c box size could have changed dramaticaly
// resulting in procs now owning very different subboxes
// with their previously owned atoms now far outside the subbox
if (addflag != NONE) {
if (domain->triclinic) domain->x2lamda(atom->nlocal);
Irregular *irregular = new Irregular(lmp);
irregular->migrate_atoms(1);
delete irregular;
if (domain->triclinic) domain->lamda2x(atom->nlocal);
}
// shrink-wrap the box if necessary and move atoms to new procs
// if atoms are lost is b/c data file box was far from shrink-wrapped
// do not use irregular() comm, which would not lose atoms,
// b/c then user could specify data file box as far too big and empty
// do comm->init() but not comm->setup() b/c pair/neigh cutoffs not yet set
// need call to map_set() b/c comm->exchange clears atom map
if (domain->nonperiodic == 2) {
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->reset_box();
comm->init();
comm->exchange();
if (atom->map_style) atom->map_set();
if (domain->triclinic) domain->lamda2x(atom->nlocal);
bigint natoms;
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (natoms != atom->natoms)
error->all(FLERR,
"Read_data shrink wrap did not assign all atoms correctly");
}
// restore old styles, when reading with nocoeff flag given
if (coeffflag == 0) {
if (force->pair) delete force->pair;
force->pair = saved_pair;
if (force->bond) delete force->bond;
force->bond = saved_bond;
if (force->angle) delete force->angle;
force->angle = saved_angle;
if (force->dihedral) delete force->dihedral;
force->dihedral = saved_dihedral;
if (force->improper) delete force->improper;
force->improper = saved_improper;
force->kspace = saved_kspace;
}
}
/* ----------------------------------------------------------------------
read free-format header of data file
1st line and blank lines are skipped
non-blank lines are checked for header keywords and leading value is read
header ends with EOF or non-blank line containing no header keyword
if EOF, line is set to blank line
else line has first keyword line for rest of file
some logic differs if adding atoms
------------------------------------------------------------------------- */
void ReadData::header(int firstpass)
{
int n;
char *ptr;
// customize for new sections
const char *section_keywords[NSECTIONS] =
{"Atoms","Velocities","Ellipsoids","Lines","Triangles","Bodies",
"Bonds","Angles","Dihedrals","Impropers",
"Masses","Pair Coeffs","PairIJ Coeffs","Bond Coeffs","Angle Coeffs",
"Dihedral Coeffs","Improper Coeffs",
"BondBond Coeffs","BondAngle Coeffs","MiddleBondTorsion Coeffs",
"EndBondTorsion Coeffs","AngleTorsion Coeffs",
"AngleAngleTorsion Coeffs","BondBond13 Coeffs","AngleAngle Coeffs"};
// skip 1st line of file
if (me == 0) {
char *eof = fgets(line,MAXLINE,fp);
if (eof == NULL) error->one(FLERR,"Unexpected end of data file");
}
while (1) {
// read a line and bcast length
if (me == 0) {
if (fgets(line,MAXLINE,fp) == NULL) n = 0;
else n = strlen(line) + 1;
}
MPI_Bcast(&n,1,MPI_INT,0,world);
// if n = 0 then end-of-file so return with blank line
if (n == 0) {
line[0] = '\0';
return;
}
MPI_Bcast(line,n,MPI_CHAR,0,world);
// trim anything from '#' onward
// if line is blank, continue
if ((ptr = strchr(line,'#'))) *ptr = '\0';
if (strspn(line," \t\n\r") == strlen(line)) continue;
// allow special fixes first chance to match and process the line
// if fix matches, continue to next header line
if (nfix) {
for (n = 0; n < nfix; n++) {
if (!fix_header[n]) continue;
if (strstr(line,fix_header[n])) {
modify->fix[fix_index[n]]->read_data_header(line);
break;
}
}
if (n < nfix) continue;
}
// search line for header keyword and set corresponding variable
// customize for new header lines
if (strstr(line,"atoms")) {
sscanf(line,BIGINT_FORMAT,&natoms);
if (addflag == NONE) atom->natoms = natoms;
else if (firstpass) atom->natoms += natoms;
// check for these first
// otherwise "triangles" will be matched as "angles"
} else if (strstr(line,"ellipsoids")) {
if (!avec_ellipsoid)
error->all(FLERR,"No ellipsoids allowed with this atom style");
sscanf(line,BIGINT_FORMAT,&nellipsoids);
} else if (strstr(line,"lines")) {
if (!avec_line)
error->all(FLERR,"No lines allowed with this atom style");
sscanf(line,BIGINT_FORMAT,&nlines);
} else if (strstr(line,"triangles")) {
if (!avec_tri)
error->all(FLERR,"No triangles allowed with this atom style");
sscanf(line,BIGINT_FORMAT,&ntris);
} else if (strstr(line,"bodies")) {
if (!avec_body)
error->all(FLERR,"No bodies allowed with this atom style");
sscanf(line,BIGINT_FORMAT,&nbodies);
} else if (strstr(line,"bonds")) {
sscanf(line,BIGINT_FORMAT,&nbonds);
if (addflag == NONE) atom->nbonds = nbonds;
else if (firstpass) atom->nbonds += nbonds;
} else if (strstr(line,"angles")) {
sscanf(line,BIGINT_FORMAT,&nangles);
if (addflag == NONE) atom->nangles = nangles;
else if (firstpass) atom->nangles += nangles;
} else if (strstr(line,"dihedrals")) {
sscanf(line,BIGINT_FORMAT,&ndihedrals);
if (addflag == NONE) atom->ndihedrals = ndihedrals;
else if (firstpass) atom->ndihedrals += ndihedrals;
} else if (strstr(line,"impropers")) {
sscanf(line,BIGINT_FORMAT,&nimpropers);
if (addflag == NONE) atom->nimpropers = nimpropers;
else if (firstpass) atom->nimpropers += nimpropers;
// Atom class type settings are only set by first data file
} else if (strstr(line,"atom types")) {
sscanf(line,"%d",&ntypes);
if (addflag == NONE) atom->ntypes = ntypes + extra_atom_types;
} else if (strstr(line,"mol_H types")){
sscanf(line,"%d",&atom->nmoltypesH);
}
else if (strstr(line,"bond types")) {
sscanf(line,"%d",&nbondtypes);
if (addflag == NONE) atom->nbondtypes = nbondtypes + extra_bond_types;
} else if (strstr(line,"angle types")) {
sscanf(line,"%d",&nangletypes);
if (addflag == NONE) atom->nangletypes = nangletypes + extra_angle_types;
} else if (strstr(line,"dihedral types")) {
sscanf(line,"%d",&ndihedraltypes);
if (addflag == NONE)
atom->ndihedraltypes = ndihedraltypes + extra_dihedral_types;
} else if (strstr(line,"improper types")) {
sscanf(line,"%d",&nimpropertypes);
if (addflag == NONE)
atom->nimpropertypes = nimpropertypes + extra_improper_types;
// these settings only used by first data file
} else if (strstr(line,"extra bond per atom")) {
if (addflag == NONE) sscanf(line,"%d",&atom->extra_bond_per_atom);
} else if (strstr(line,"extra angle per atom")) {
if (addflag == NONE) sscanf(line,"%d",&atom->extra_angle_per_atom);
} else if (strstr(line,"extra dihedral per atom")) {
if (addflag == NONE) sscanf(line,"%d",&atom->extra_dihedral_per_atom);
} else if (strstr(line,"extra improper per atom")) {
if (addflag == NONE) sscanf(line,"%d",&atom->extra_improper_per_atom);
} else if (strstr(line,"extra special per atom")) {
if (addflag == NONE) sscanf(line,"%d",&force->special_extra);
// local copy of box info
// so can treat differently for first vs subsequent data files
} else if (strstr(line,"xlo xhi")) {
sscanf(line,"%lg %lg",&boxlo[0],&boxhi[0]);
} else if (strstr(line,"ylo yhi")) {
sscanf(line,"%lg %lg",&boxlo[1],&boxhi[1]);
} else if (strstr(line,"zlo zhi")) {
sscanf(line,"%lg %lg",&boxlo[2],&boxhi[2]);
} else if (strstr(line,"xy xz yz")) {
triclinic = 1;
sscanf(line,"%lg %lg %lg",&xy,&xz,&yz);
} else break;
}
// error check on total system size
if (atom->natoms < 0 || atom->natoms >= MAXBIGINT ||
atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
atom->nangles < 0 || atom->nangles >= MAXBIGINT ||
atom->ndihedrals < 0 || atom->ndihedrals >= MAXBIGINT ||
atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
error->all(FLERR,"System in data file is too big");
// check that exiting string is a valid section keyword
parse_keyword(1);
for (n = 0; n < NSECTIONS; n++)
if (strcmp(keyword,section_keywords[n]) == 0) break;
if (n == NSECTIONS) {
char str[128];
sprintf(str,"Unknown identifier in data file: %s",keyword);
error->all(FLERR,str);
}
// error checks on header values
// must be consistent with atom style and other header values
if ((atom->nbonds || atom->nbondtypes) &&
atom->avec->bonds_allow == 0)
error->all(FLERR,"No bonds allowed with this atom style");
if ((atom->nangles || atom->nangletypes) &&
atom->avec->angles_allow == 0)
error->all(FLERR,"No angles allowed with this atom style");
if ((atom->ndihedrals || atom->ndihedraltypes) &&
atom->avec->dihedrals_allow == 0)
error->all(FLERR,"No dihedrals allowed with this atom style");
if ((atom->nimpropers || atom->nimpropertypes) &&
atom->avec->impropers_allow == 0)
error->all(FLERR,"No impropers allowed with this atom style");
if (atom->nbonds > 0 && atom->nbondtypes <= 0)
error->all(FLERR,"Bonds defined but no bond types");
if (atom->nangles > 0 && atom->nangletypes <= 0)
error->all(FLERR,"Angles defined but no angle types");
if (atom->ndihedrals > 0 && atom->ndihedraltypes <= 0)
error->all(FLERR,"Dihedrals defined but no dihedral types");
if (atom->nimpropers > 0 && atom->nimpropertypes <= 0)
error->all(FLERR,"Impropers defined but no improper types");
if (atom->molecular == 2) {
if (atom->nbonds || atom->nangles || atom->ndihedrals || atom->nimpropers)
error->all(FLERR,"No molecule topology allowed with atom style template");
}
}
/* ----------------------------------------------------------------------
read all atoms
------------------------------------------------------------------------- */
void ReadData::atoms()
{
int nchunk,eof;
if (me == 0) {
if (screen) fprintf(screen," reading atoms ...\n");
if (logfile) fprintf(logfile," reading atoms ...\n");
}
bigint nread = 0;
while (nread < natoms) {
nchunk = MIN(natoms-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
atom->data_atoms(nchunk,buffer,id_offset,toffset,shiftflag,shift);
nread += nchunk;
}
// check that all atoms were assigned correctly
bigint n = atom->nlocal;
bigint sum;
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
bigint nassign = sum - (atom->natoms - natoms);
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " atoms\n",nassign);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",nassign);
}
if (sum != atom->natoms)
error->all(FLERR,"Did not assign all atoms correctly");
// check that atom IDs are valid
atom->tag_check();
// create global mapping of atoms
if (atom->map_style) {
atom->map_init();
atom->map_set();
}
}
/* ----------------------------------------------------------------------
read all velocities
to find atoms, must build atom map if not a molecular system
------------------------------------------------------------------------- */
void ReadData::velocities()
{
int nchunk,eof;
if (me == 0) {
if (screen) fprintf(screen," reading velocities ...\n");
if (logfile) fprintf(logfile," reading velocities ...\n");
}
int mapflag = 0;
if (atom->map_style == 0) {
mapflag = 1;
atom->map_init();
atom->map_set();
}
bigint nread = 0;
while (nread < natoms) {
nchunk = MIN(natoms-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
atom->data_vels(nchunk,buffer,id_offset);
nread += nchunk;
}
if (mapflag) {
atom->map_delete();
atom->map_style = 0;
}
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " velocities\n",natoms);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " velocities\n",natoms);
}
}
/* ----------------------------------------------------------------------
scan or read all bonds
------------------------------------------------------------------------- */
void ReadData::bonds(int firstpass)
{
int nchunk,eof;
if (me == 0) {
if (firstpass) {
if (screen) fprintf(screen," scanning bonds ...\n");
if (logfile) fprintf(logfile," scanning bonds ...\n");
} else {
if (screen) fprintf(screen," reading bonds ...\n");
if (logfile) fprintf(logfile," reading bonds ...\n");
}
}
// allocate count if firstpass
int nlocal = atom->nlocal;
int *count = NULL;
if (firstpass) {
memory->create(count,nlocal,"read_data:count");
for (int i = 0; i < nlocal; i++) count[i] = 0;
}
// read and process bonds
bigint nread = 0;
while (nread < nbonds) {
nchunk = MIN(nbonds-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
atom->data_bonds(nchunk,buffer,count,id_offset,boffset);
nread += nchunk;
}
// if firstpass: tally max bond/atom and return
// if addflag = NONE, store max bond/atom with extra
// else just check actual max does not exceed existing max
if (firstpass) {
int max = 0;
for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
int maxall;
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
if (addflag == NONE) maxall += atom->extra_bond_per_atom;
if (me == 0) {
if (screen) fprintf(screen," %d = max bonds/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max bonds/atom\n",maxall);
}
if (addflag != NONE) {
if (maxall > atom->bond_per_atom)
error->all(FLERR,"Subsequent read data induced "
"too many bonds per atom");
} else atom->bond_per_atom = maxall;
memory->destroy(count);
return;
}
// if 2nd pass: check that bonds were assigned correctly
bigint n = 0;
for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_bond[i];
bigint sum;
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
int factor = 1;
if (!force->newton_bond) factor = 2;
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",sum/factor);
}
if (sum != factor*nbonds)
error->all(FLERR,"Bonds assigned incorrectly");
}
/* ----------------------------------------------------------------------
scan or read all angles
------------------------------------------------------------------------- */
void ReadData::angles(int firstpass)
{
int nchunk,eof;
if (me == 0) {
if (firstpass) {
if (screen) fprintf(screen," scanning angles ...\n");
if (logfile) fprintf(logfile," scanning angles ...\n");
} else {
if (screen) fprintf(screen," reading angles ...\n");
if (logfile) fprintf(logfile," reading angles ...\n");
}
}
// allocate count if firstpass
int nlocal = atom->nlocal;
int *count = NULL;
if (firstpass) {
memory->create(count,nlocal,"read_data:count");
for (int i = 0; i < nlocal; i++) count[i] = 0;
}
// read and process angles
bigint nread = 0;
while (nread < nangles) {
nchunk = MIN(nangles-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
atom->data_angles(nchunk,buffer,count,id_offset,aoffset);
nread += nchunk;
}
// if firstpass: tally max angle/atom and return
// if addflag = NONE, store max angle/atom with extra
// else just check actual max does not exceed existing max
if (firstpass) {
int max = 0;
for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
int maxall;
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
if (addflag == NONE) maxall += atom->extra_angle_per_atom;
if (me == 0) {
if (screen) fprintf(screen," %d = max angles/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max angles/atom\n",maxall);
}
if (addflag != NONE) {
if (maxall > atom->angle_per_atom)
error->all(FLERR,"Subsequent read data induced "
"too many angles per atom");
} else atom->angle_per_atom = maxall;
memory->destroy(count);
return;
}
// if 2nd pass: check that angles were assigned correctly
bigint n = 0;
for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_angle[i];
bigint sum;
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
int factor = 1;
if (!force->newton_bond) factor = 3;
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",sum/factor);
}
if (sum != factor*nangles)
error->all(FLERR,"Angles assigned incorrectly");
}
/* ----------------------------------------------------------------------
scan or read all dihedrals
------------------------------------------------------------------------- */
void ReadData::dihedrals(int firstpass)
{
int nchunk,eof;
if (me == 0) {
if (firstpass) {
if (screen) fprintf(screen," scanning dihedrals ...\n");
if (logfile) fprintf(logfile," scanning dihedrals ...\n");
} else {
if (screen) fprintf(screen," reading dihedrals ...\n");
if (logfile) fprintf(logfile," reading dihedrals ...\n");
}
}
// allocate count if firstpass
int nlocal = atom->nlocal;
int *count = NULL;
if (firstpass) {
memory->create(count,nlocal,"read_data:count");
for (int i = 0; i < nlocal; i++) count[i] = 0;
}
// read and process dihedrals
bigint nread = 0;
while (nread < ndihedrals) {
nchunk = MIN(ndihedrals-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
atom->data_dihedrals(nchunk,buffer,count,id_offset,doffset);
nread += nchunk;
}
// if firstpass: tally max dihedral/atom and return
// if addflag = NONE, store max dihedral/atom with extra
// else just check actual max does not exceed existing max
if (firstpass) {
int max = 0;
for (int i = 0; i < nlocal; i++) max = MAX(max,count[i]);
int maxall;
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
if (addflag == NONE) maxall += atom->extra_dihedral_per_atom;
if (me == 0) {
if (screen) fprintf(screen," %d = max dihedrals/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max dihedrals/atom\n",maxall);
}
if (addflag != NONE) {
if (maxall > atom->dihedral_per_atom)
error->all(FLERR,"Subsequent read data induced "
"too many dihedrals per atom");
} else atom->dihedral_per_atom = maxall;
memory->destroy(count);
return;
}
// if 2nd pass: check that dihedrals were assigned correctly
bigint n = 0;
for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_dihedral[i];
bigint sum;
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
int factor = 1;
if (!force->newton_bond) factor = 4;
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",sum/factor);
}
if (sum != factor*ndihedrals)
error->all(FLERR,"Dihedrals assigned incorrectly");
}
/* ----------------------------------------------------------------------
scan or read all impropers
------------------------------------------------------------------------- */
void ReadData::impropers(int firstpass)
{
int nchunk,eof;
if (me == 0) {
if (firstpass) {
if (screen) fprintf(screen," scanning impropers ...\n");
if (logfile) fprintf(logfile," scanning impropers ...\n");
} else {
if (screen) fprintf(screen," reading impropers ...\n");
if (logfile) fprintf(logfile," reading impropers ...\n");
}
}
// allocate count if firstpass
int nlocal = atom->nlocal;
int *count = NULL;
if (firstpass) {
memory->create(count,nlocal,"read_data:count");
for (int i = 0; i < nlocal; i++) count[i] = 0;
}
// read and process impropers
bigint nread = 0;
while (nread < nimpropers) {
nchunk = MIN(nimpropers-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
atom->data_impropers(nchunk,buffer,count,id_offset,ioffset);
nread += nchunk;
}
// if firstpass: tally max improper/atom and return
// if addflag = NONE, store max improper/atom
// else just check it does not exceed existing max
if (firstpass) {
int max = 0;
for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
int maxall;
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
if (addflag == NONE) maxall += atom->extra_improper_per_atom;
if (me == 0) {
if (screen) fprintf(screen," %d = max impropers/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max impropers/atom\n",maxall);
}
if (addflag != NONE) {
if (maxall > atom->improper_per_atom)
error->all(FLERR,"Subsequent read data induced "
"too many impropers per atom");
} else atom->improper_per_atom = maxall;
memory->destroy(count);
return;
}
// if 2nd pass: check that impropers were assigned correctly
bigint n = 0;
for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_improper[i];
bigint sum;
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
int factor = 1;
if (!force->newton_bond) factor = 4;
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",sum/factor);
}
if (sum != factor*nimpropers)
error->all(FLERR,"Impropers assigned incorrectly");
}
/* ----------------------------------------------------------------------
read all bonus data
to find atoms, must build atom map if not a molecular system
------------------------------------------------------------------------- */
void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
{
int nchunk,eof;
int mapflag = 0;
if (atom->map_style == 0) {
mapflag = 1;
atom->map_init();
atom->map_set();
}
bigint nread = 0;
bigint natoms = nbonus;
while (nread < natoms) {
nchunk = MIN(natoms-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
atom->data_bonus(nchunk,buffer,ptr,id_offset);
nread += nchunk;
}
if (mapflag) {
atom->map_delete();
atom->map_style = 0;
}
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " %s\n",natoms,type);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " %s\n",natoms,type);
}
}
/* ----------------------------------------------------------------------
read all body data
variable amount of info per body, described by ninteger and ndouble
to find atoms, must build atom map if not a molecular system
if not firstpass, just read past data, but no processing of data
------------------------------------------------------------------------- */
void ReadData::bodies(int firstpass)
{
int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody,tmp;
char *eof;
int mapflag = 0;
if (atom->map_style == 0 && firstpass) {
mapflag = 1;
atom->map_init();
atom->map_set();
}
// nmax = max # of bodies to read in this chunk
// nchunk = actual # read
bigint nread = 0;
bigint natoms = nbodies;
while (nread < natoms) {
if (natoms-nread > CHUNK) nmax = CHUNK;
else nmax = natoms-nread;
if (me == 0) {
nchunk = 0;
nline = 0;
m = 0;
while (nchunk < nmax && nline <= CHUNK-MAXBODY) {
eof = fgets(&buffer[m],MAXLINE,fp);
if (eof == NULL) error->one(FLERR,"Unexpected end of data file");
sscanf(&buffer[m],"%d %d %d",&tmp,&ninteger,&ndouble);
m += strlen(&buffer[m]);
// read lines one at a time into buffer and count words
// count to ninteger and ndouble until have enough lines
onebody = 0;
nword = 0;
while (nword < ninteger) {
eof = fgets(&buffer[m],MAXLINE,fp);
if (eof == NULL) error->one(FLERR,"Unexpected end of data file");
ncount = atom->count_words(&buffer[m],copy);
if (ncount == 0)
error->one(FLERR,"Too few values in body lines in data file");
nword += ncount;
m += strlen(&buffer[m]);
onebody++;
}
if (nword > ninteger)
error->one(FLERR,"Too many values in body lines in data file");
nword = 0;
while (nword < ndouble) {
eof = fgets(&buffer[m],MAXLINE,fp);
if (eof == NULL) error->one(FLERR,"Unexpected end of data file");
ncount = atom->count_words(&buffer[m],copy);
if (ncount == 0)
error->one(FLERR,"Too few values in body lines in data file");
nword += ncount;
m += strlen(&buffer[m]);
onebody++;
}
if (nword > ndouble)
error->one(FLERR,"Too many values in body lines in data file");
if (onebody+1 > MAXBODY)
error->one(FLERR,
"Too many lines in one body in data file - boost MAXBODY");
nchunk++;
nline += onebody+1;
}
if (buffer[m-1] != '\n') strcpy(&buffer[m++],"\n");
m++;
}
MPI_Bcast(&nchunk,1,MPI_INT,0,world);
MPI_Bcast(&m,1,MPI_INT,0,world);
MPI_Bcast(buffer,m,MPI_CHAR,0,world);
if (firstpass) atom->data_bodies(nchunk,buffer,avec_body,id_offset);
nread += nchunk;
}
if (mapflag && firstpass) {
atom->map_delete();
atom->map_style = 0;
}
if (me == 0 && firstpass) {
if (screen) fprintf(screen," " BIGINT_FORMAT " bodies\n",natoms);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bodies\n",natoms);
}
}
/* ---------------------------------------------------------------------- */
void ReadData::mass()
{
char *next;
char *buf = new char[ntypes*MAXLINE];
int eof = comm->read_lines_from_file(fp,ntypes,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *original = buf;
for (int i = 0; i < ntypes; i++) {
next = strchr(buf,'\n');
*next = '\0';
atom->set_mass(buf,toffset);
buf = next + 1;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::paircoeffs()
{
char *next;
char *buf = new char[ntypes*MAXLINE];
int eof = comm->read_lines_from_file(fp,ntypes,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *original = buf;
for (int i = 0; i < ntypes; i++) {
next = strchr(buf,'\n');
*next = '\0';
parse_coeffs(buf,NULL,1,2,toffset);
if (narg == 0) error->all(FLERR,"Unexpected end of PairCoeffs section");
force->pair->coeff(narg,arg);
buf = next + 1;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::pairIJcoeffs()
{
int i,j;
char *next;
int nsq = ntypes * (ntypes+1) / 2;
char *buf = new char[nsq * MAXLINE];
int eof = comm->read_lines_from_file(fp,nsq,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *original = buf;
for (i = 0; i < ntypes; i++)
for (j = i; j < ntypes; j++) {
next = strchr(buf,'\n');
*next = '\0';
parse_coeffs(buf,NULL,0,2,toffset);
if (narg == 0) error->all(FLERR,"Unexpected end of PairCoeffs section");
force->pair->coeff(narg,arg);
buf = next + 1;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::bondcoeffs()
{
char *next;
char *buf = new char[nbondtypes*MAXLINE];
int eof = comm->read_lines_from_file(fp,nbondtypes,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *original = buf;
for (int i = 0; i < nbondtypes; i++) {
next = strchr(buf,'\n');
*next = '\0';
parse_coeffs(buf,NULL,0,1,boffset);
if (narg == 0) error->all(FLERR,"Unexpected end of BondCoeffs section");
force->bond->coeff(narg,arg);
buf = next + 1;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::anglecoeffs(int which)
{
char *next;
char *buf = new char[nangletypes*MAXLINE];
int eof = comm->read_lines_from_file(fp,nangletypes,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *original = buf;
for (int i = 0; i < nangletypes; i++) {
next = strchr(buf,'\n');
*next = '\0';
if (which == 0) parse_coeffs(buf,NULL,0,1,aoffset);
else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
if (narg == 0) error->all(FLERR,"Unexpected end of AngleCoeffs section");
force->angle->coeff(narg,arg);
buf = next + 1;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::dihedralcoeffs(int which)
{
char *next;
char *buf = new char[ndihedraltypes*MAXLINE];
int eof = comm->read_lines_from_file(fp,ndihedraltypes,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *original = buf;
for (int i = 0; i < ndihedraltypes; i++) {
next = strchr(buf,'\n');
*next = '\0';
if (which == 0) parse_coeffs(buf,NULL,0,1,doffset);
else if (which == 1) parse_coeffs(buf,"mbt",0,1,doffset);
else if (which == 2) parse_coeffs(buf,"ebt",0,1,doffset);
else if (which == 3) parse_coeffs(buf,"at",0,1,doffset);
else if (which == 4) parse_coeffs(buf,"aat",0,1,doffset);
else if (which == 5) parse_coeffs(buf,"bb13",0,1,doffset);
if (narg == 0) error->all(FLERR,"Unexpected end of DihedralCoeffs section");
force->dihedral->coeff(narg,arg);
buf = next + 1;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::impropercoeffs(int which)
{
char *next;
char *buf = new char[nimpropertypes*MAXLINE];
int eof = comm->read_lines_from_file(fp,nimpropertypes,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *original = buf;
for (int i = 0; i < nimpropertypes; i++) {
next = strchr(buf,'\n');
*next = '\0';
if (which == 0) parse_coeffs(buf,NULL,0,1,ioffset);
else if (which == 1) parse_coeffs(buf,"aa",0,1,ioffset);
if (narg == 0) error->all(FLERR,"Unexpected end of ImproperCoeffs section");
force->improper->coeff(narg,arg);
buf = next + 1;
}
delete [] original;
}
/* ----------------------------------------------------------------------
read fix section, pass lines to fix to process
n = index of fix
------------------------------------------------------------------------- */
void ReadData::fix(int ifix, char *keyword)
{
int nchunk,eof;
bigint nline = modify->fix[ifix]->read_data_skip_lines(keyword);
bigint nread = 0;
while (nread < nline) {
nchunk = MIN(nline-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
modify->fix[ifix]->read_data_section(keyword,nchunk,buffer,id_offset);
nread += nchunk;
}
}
/* ----------------------------------------------------------------------
reallocate the count vector from cmax to amax+1 and return new length
zero new locations
------------------------------------------------------------------------- */
int ReadData::reallocate(int **pcount, int cmax, int amax)
{
int *count = *pcount;
memory->grow(count,amax+1,"read_data:count");
for (int i = cmax; i <= amax; i++) count[i] = 0;
*pcount = count;
return amax+1;
}
/* ----------------------------------------------------------------------
proc 0 opens data file
test if gzipped
------------------------------------------------------------------------- */
void ReadData::open(char *file)
{
compressed = 0;
char *suffix = file + strlen(file) - 3;
if (suffix > file && strcmp(suffix,".gz") == 0) compressed = 1;
if (!compressed) fp = fopen(file,"r");
else {
#ifdef LAMMPS_GZIP
char gunzip[128];
sprintf(gunzip,"gzip -c -d %s",file);
#ifdef _WIN32
fp = _popen(gunzip,"rb");
#else
fp = popen(gunzip,"r");
#endif
#else
error->one(FLERR,"Cannot open gzipped file");
#endif
}
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open file %s",file);
error->one(FLERR,str);
}
}
/* ----------------------------------------------------------------------
grab next keyword
read lines until one is non-blank
keyword is all text on line w/out leading & trailing white space
optional style can be appended after comment char '#'
read one additional line (assumed blank)
if any read hits EOF, set keyword to empty
if first = 1, line variable holds non-blank line that ended header
------------------------------------------------------------------------- */
void ReadData::parse_keyword(int first)
{
int eof = 0;
int done = 0;
// proc 0 reads upto non-blank line plus 1 following line
// eof is set to 1 if any read hits end-of-file
if (me == 0) {
if (!first) {
if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
}
while (eof == 0 && done == 0) {
int blank = strspn(line," \t\n\r");
if ((blank == strlen(line)) || (line[blank] == '#')) {
if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
} else done = 1;
}
if (fgets(buffer,MAXLINE,fp) == NULL) {
eof = 1;
buffer[0] = '\0';
}
}
// if eof, set keyword empty and return
MPI_Bcast(&eof,1,MPI_INT,0,world);
if (eof) {
keyword[0] = '\0';
return;
}
// bcast keyword line to all procs
int n;
if (me == 0) n = strlen(line) + 1;
MPI_Bcast(&n,1,MPI_INT,0,world);
MPI_Bcast(line,n,MPI_CHAR,0,world);
// store optional "style" following comment char '#' after keyword
char *ptr;
if ((ptr = strchr(line,'#'))) {
*ptr++ = '\0';
while (*ptr == ' ' || *ptr == '\t') ptr++;
int stop = strlen(ptr) - 1;
while (ptr[stop] == ' ' || ptr[stop] == '\t'
|| ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
ptr[stop+1] = '\0';
strcpy(style,ptr);
} else style[0] = '\0';
// copy non-whitespace portion of line into keyword
int start = strspn(line," \t\n\r");
int stop = strlen(line) - 1;
while (line[stop] == ' ' || line[stop] == '\t'
|| line[stop] == '\n' || line[stop] == '\r') stop--;
line[stop+1] = '\0';
strcpy(keyword,&line[start]);
}
/* ----------------------------------------------------------------------
proc 0 reads N lines from file
could be skipping Natoms lines, so use bigints
------------------------------------------------------------------------- */
void ReadData::skip_lines(bigint n)
{
if (me) return;
if (n <= 0) return;
char *eof = NULL;
for (bigint i = 0; i < n; i++) eof = fgets(line,MAXLINE,fp);
if (eof == NULL) error->one(FLERR,"Unexpected end of data file");
}
/* ----------------------------------------------------------------------
parse a line of coeffs into words, storing them in narg,arg
trim anything from '#' onward
word strings remain in line, are not copied
if addstr != NULL, add addstr as extra arg for class2 angle/dihedral/improper
if 2nd word starts with letter, then is hybrid style, add addstr after it
else add addstr before 2nd word
if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2"
if noffset, add offset to first noffset args, which are atom/bond/etc types
------------------------------------------------------------------------- */
void ReadData::parse_coeffs(char *line, const char *addstr,
int dupflag, int noffset, int offset)
{
char *ptr;
if ((ptr = strchr(line,'#'))) *ptr = '\0';
narg = 0;
char *word = strtok(line," \t\n\r\f");
while (word) {
if (narg == maxarg) {
maxarg += DELTA;
arg = (char **)
memory->srealloc(arg,maxarg*sizeof(char *),"read_data:arg");
}
if (addstr && narg == 1 && !islower(word[0])) arg[narg++] = (char *) addstr;
arg[narg++] = word;
if (addstr && narg == 2 && islower(word[0])) arg[narg++] = (char *) addstr;
if (dupflag && narg == 1) arg[narg++] = word;
word = strtok(NULL," \t\n\r\f");
}
if (noffset) {
int value = force->inumeric(FLERR,arg[0]);
sprintf(argoffset1,"%d",value+offset);
arg[0] = argoffset1;
if (noffset == 2) {
value = force->inumeric(FLERR,arg[1]);
sprintf(argoffset2,"%d",value+offset);
arg[1] = argoffset2;
}
}
}
/* ----------------------------------------------------------------------
compare two style strings if they both exist
one = comment in data file section, two = currently-defined style
ignore suffixes listed in suffixes array at top of file
------------------------------------------------------------------------- */
int ReadData::style_match(const char *one, const char *two)
{
int i,delta,len,len1,len2;
if ((one == NULL) || (two == NULL)) return 1;
len1 = strlen(one);
len2 = strlen(two);
for (i = 0; suffixes[i] != NULL; i++) {
len = strlen(suffixes[i]);
if ((delta = len1 - len) > 0)
if (strcmp(one+delta,suffixes[i]) == 0) len1 = delta;
if ((delta = len2 - len) > 0)
if (strcmp(two+delta,suffixes[i]) == 0) len2 = delta;
}
if ((len1 == 0) || (len1 == len2) || (strncmp(one,two,len1) == 0)) return 1;
return 0;
}

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