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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

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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
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20
src/read_data.cpp
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@ -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

16
src/read_data.h
View File

@ -472,8 +472,8 @@ outside a non-periodic simulation box.
E: Subsequent read data induced too many bonds per atom
See the create_box extra/bond/per/atom or read_data "extra bond per
atom" header value to set this limit larger.
See the create_box extra/bond/per/atom or the read_data
extra/bond/per/atom keyword to set this limit larger.
E: Bonds assigned incorrectly
@ -482,8 +482,8 @@ This means there is something invalid about the topology definitions.
E: Subsequent read data induced too many angles per atom
See the create_box extra/angle/per/atom or read_data "extra angle per
atom" header value to set this limit larger.
See the create_box extra/angle/per/atom or the read_data
extra/angle/per/atom keyword to set this limit larger.
E: Angles assigned incorrectly
@ -493,8 +493,8 @@ definitions.
E: Subsequent read data induced too many dihedrals per atom
See the create_box extra/dihedral/per/atom or read_data "extra
dihedral per atom" header value to set this limit larger.
See the create_box extra/dihedral/per/atom or the read_data
extra/dihedral/per/atom keyword to set this limit larger.
E: Dihedrals assigned incorrectly
@ -504,8 +504,8 @@ definitions.
E: Subsequent read data induced too many impropers per atom
See the create_box extra/improper/per/atom or read_data "extra
improper per atom" header value to set this limit larger.
See the create_box extra/improper/per/atom or the read_data
extra/improper/per/atom keyword to set this limit larger.
E: Impropers assigned incorrectly