add code to check for duplicate atom IDs in Bodies section (b33974cd) · Commits · 郑智淋 / lammps

src/atom.cpp

+11 −0

Original line number	Diff line number	Diff line
		@@ -217,6 +217,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
		map_bucket = NULL;
		map_hash = NULL;

		unique_tags = nullptr;

		atom_style = NULL;
		avec = NULL;

		@@ -295,6 +297,8 @@ Atom::~Atom()
		// delete mapping data structures

		map_delete();

		delete unique_tags;
		}

		/* ----------------------------------------------------------------------
		@@ -1554,6 +1558,8 @@ void Atom::data_bodies(int n, char buf, AtomVec avec_body, tagint id_offset)
		int *ivalues = NULL;
		double *dvalues = NULL;

		if (!unique_tags) unique_tags = new std::set<tagint>;

		// loop over lines of body data
		// if I own atom tag, tokenize lines into ivalues/dvalues, call data_body()
		// else skip values
		@@ -1565,6 +1571,11 @@ void Atom::data_bodies(int n, char buf, AtomVec avec_body, tagint id_offset)
		if (tagdata <= 0 \|\| tagdata > map_tag_max)
		error->one(FLERR,"Invalid atom ID in Bodies section of data file");

		if (unique_tags->find(tagdata) == unique_tags->end())
		unique_tags->insert(tagdata);
		else
		error->one(FLERR,"Duplicate atom ID in Bodies section of data file");

		ninteger = force->inumeric(FLERR,strtok(NULL," \t\n\r\f"));
		ndouble = force->inumeric(FLERR,strtok(NULL," \t\n\r\f"));

+2 −0

Original line number	Diff line number	Diff line
		@@ -16,6 +16,7 @@

		#include "pointers.h"
		#include <map>
		#include <set>
		#include <string>

		namespace LAMMPS_NS {
		@@ -241,6 +242,7 @@ class Atom : protected Pointers {
		int map_user; // user requested map style:
		// 0 = no request, 1=array, 2=hash, 3=yes
		tagint map_tag_max; // max atom ID that map() is setup for
		std::set<tagint> *unique_tags; // set to ensure that bodies have unique tags

		// spatial sorting of atoms