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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2024-07-31 06:49:55 -04:00
parent c540252d8b
commit 5dff36aa43
8 changed files with 156 additions and 111 deletions
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47
src/read_data.cpp
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@ -535,7 +535,7 @@ void ReadData::command(int narg, char **arg)
if (domain->dimension == 2) {
if (triclinic_general == 0) {
if (boxlo[2] >= 0.0 || boxhi[2] <= 0.0)
error->all(FLERR,"Read_data zlo/zhi for 2d simulation must straddle 0.0");
error->all(FLERR, "Read_data zlo/zhi for 2d simulation must straddle 0.0");
} else if (triclinic_general == 1) {
if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || abc_origin[2] != -0.5)
error->all(FLERR,"Read_data cvec and/or abc_origin is invalid for "
@ -594,12 +594,12 @@ void ReadData::command(int narg, char **arg)
domain->yz = yz;
}
// general triclinic box
// define_general_triclinic() converts
// ABC edge vectors + abc_origin to restricted triclinic
// general triclinic box
// define_general_triclinic() converts
// ABC edge vectors + abc_origin to restricted triclinic
} else if (triclinic_general) {
domain->define_general_triclinic(avec,bvec,cvec,abc_origin);
domain->define_general_triclinic(avec, bvec, cvec, abc_origin);
}
}
@ -615,7 +615,7 @@ void ReadData::command(int narg, char **arg)
if (triclinic_general) {
if (!domain->triclinic_general)
error->all(FLERR,"Read_data subsequent file cannot switch to general triclinic");
error->all(FLERR, "Read_data subsequent file cannot switch to general triclinic");
int errflag = 0;
if (avec[0] != domain->avec[0] || avec[1] != domain->avec[1] || avec[2] != domain->avec[2])
errflag = 1;
@ -627,22 +627,22 @@ void ReadData::command(int narg, char **arg)
abc_origin[2] != domain->boxlo[2])
errflag = 1;
if (errflag)
error->all(FLERR,"Read_data subsequent file ABC vectors must be same as first file");
error->all(FLERR, "Read_data subsequent file ABC vectors must be same as first file");
if (shift[0] != 0.0 || shift[1] != 0.0 || shift[2] != 0.0)
error->all(FLERR,"Read_data subsequent file with ABC vectors cannot define shift");
error->all(FLERR, "Read_data subsequent file with ABC vectors cannot define shift");
// restricted triclinic
// tilt factors must match first data file
// restricted triclinic
// tilt factors must match first data file
} else if (triclinic) {
if (!domain->triclinic || domain->triclinic_general)
error->all(FLERR,"Read_data subsequent file cannot switch to restricted triclinic");
error->all(FLERR, "Read_data subsequent file cannot switch to restricted triclinic");
if (xy != domain->xy || xz != domain->xz || yz != domain->yz)
error->all(FLERR,"Read_data subsequent file tilt factors must be same as first file");
error->all(FLERR, "Read_data subsequent file tilt factors must be same as first file");
} else {
if (domain->triclinic)
error->all(FLERR,"Read_data subsequent file cannot switch to orthogonal");
error->all(FLERR, "Read_data subsequent file cannot switch to orthogonal");
}
double oldboxlo[3] = {domain->boxlo[0], domain->boxlo[1], domain->boxlo[2]};
@ -1068,8 +1068,7 @@ void ReadData::command(int narg, char **arg)
// if general triclinic, perform general to restricted rotation operation
// on any quantities read from data file which require it
if (triclinic_general)
atom->avec->read_data_general_to_restricted(nlocal_previous, atom->nlocal);
if (triclinic_general) atom->avec->read_data_general_to_restricted(nlocal_previous, atom->nlocal);
// init per-atom fix/compute/variable values for created atoms
@ -1371,7 +1370,7 @@ void ReadData::header(int firstpass)
else if (firstpass)
atom->nimpropers += nimpropers;
// Atom class type settings are only set by first data file
// Atom class type settings are only set by first data file
} else if (utils::strmatch(line, "^\\s*\\d+\\s+atom\\s+types\\s")) {
ntypes = utils::inumeric(FLERR, words[0], false, lmp);
@ -1393,10 +1392,10 @@ void ReadData::header(int firstpass)
nimpropertypes = utils::inumeric(FLERR, words[0], false, lmp);
if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types;
// these settings only used by first data file
// NOTE: these are now obsolete, we parse them to maintain backward compatibility
// the recommended way is to set them via command keywords in the input script
// if these flags are set both ways, the larger of the two values is used
// these settings only used by first data file
// NOTE: these are now obsolete, we parse them to maintain backward compatibility
// the recommended way is to set them via command keywords in the input script
// if these flags are set both ways, the larger of the two values is used
} else if (strstr(line, "extra bond per atom")) {
if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
@ -1414,8 +1413,8 @@ void ReadData::header(int firstpass)
if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
force->special_extra = MAX(force->special_extra, extra_flag_value);
// local copy of box info
// so can treat differently for first vs subsequent data files
// local copy of box info
// so can treat differently for first vs subsequent data files
} else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
xloxhi_flag = 1;
@ -1527,8 +1526,8 @@ void ReadData::atoms()
if (eof) error->all(FLERR, "Unexpected end of data file");
if (tlabelflag && !lmap->is_complete(Atom::ATOM))
error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset,
shiftflag, shift, tlabelflag, lmap->lmap2lmap.atom, triclinic_general);
atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, shiftflag, shift, tlabelflag,
lmap->lmap2lmap.atom, triclinic_general);
nread += nchunk;
}