From aa3f4b76905bb014516b960bd2b68161d57ce2a9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 29 Jun 2017 16:09:23 -0400
Subject: [PATCH] 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
---
src/read_data.cpp | 20 +++++++++++++++-----
src/read_data.h | 16 ++++++++--------
2 files changed, 23 insertions(+), 13 deletions(-)
diff --git a/src/read_data.cpp b/src/read_data.cpp
index e44c6b7417..b1a42608c0 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -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
diff --git a/src/read_data.h b/src/read_data.h
index 5463c86f08..5f83b78c61 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -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
--
GitLab