ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword

Browse Source
This commit is contained in:
Axel Kohlmeyer
2017-06-29 16:09:23 -04:00
parent 38075455b6
commit aa3f4b7690
2 changed files with 23 additions and 13 deletions
Download Patch File Download Diff File Expand all files Collapse all files

20
src/read_data.cpp
View File

@ -968,6 +968,7 @@ void ReadData::header(int firstpass)
// search line for header keyword and set corresponding variable
// customize for new header lines
// check for triangles before angles so "triangles" not matched as "angles"
int extra_flag_value = 0;
if (strstr(line,"atoms")) {
sscanf(line,BIGINT_FORMAT,&natoms);
@ -1029,17 +1030,26 @@ void ReadData::header(int firstpass)
atom->nimpropertypes = nimpropertypes + extra_improper_types;
// these settings only used by first data file
// also, these are obsolescent. we parse them to maintain backward
// compatibility, but the recommended way is to set them via keywords
// in the LAMMPS input file. In case these flags are set in both,
// the input and the data file, we use the larger of the two.
} else if (strstr(line,"extra bond per atom")) {
if (addflag == NONE) sscanf(line,"%d",&atom->extra_bond_per_atom);
if (addflag == NONE) sscanf(line,"%d",&extra_flag_value);
atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom,extra_flag_value);
} else if (strstr(line,"extra angle per atom")) {
if (addflag == NONE) sscanf(line,"%d",&atom->extra_angle_per_atom);
if (addflag == NONE) sscanf(line,"%d",&extra_flag_value);
atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom,extra_flag_value);
} else if (strstr(line,"extra dihedral per atom")) {
if (addflag == NONE) sscanf(line,"%d",&atom->extra_dihedral_per_atom);
if (addflag == NONE) sscanf(line,"%d",&extra_flag_value);
atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom,extra_flag_value);
} else if (strstr(line,"extra improper per atom")) {
if (addflag == NONE) sscanf(line,"%d",&atom->extra_improper_per_atom);
if (addflag == NONE) sscanf(line,"%d",&extra_flag_value);
atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom,extra_flag_value);
} else if (strstr(line,"extra special per atom")) {
if (addflag == NONE) sscanf(line,"%d",&force->special_extra);
if (addflag == NONE) sscanf(line,"%d",&extra_flag_value);
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