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do error checking already in read_data code

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This commit is contained in:
Axel Kohlmeyer
2021-12-31 14:34:09 -05:00
parent 863de683ee
commit c17a183816
2 changed files with 21 additions and 14 deletions
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8
src/atom.cpp
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@ -1643,19 +1643,11 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
ninteger = utils::inumeric(FLERR,values[1],false,lmp);
ndouble = utils::inumeric(FLERR,values[2],false,lmp);
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");
if (ninteger < 0)
error->one(FLERR,"Invalid number of integers in Bodies section of data file");
if (ndouble < 0)
error->one(FLERR,"Invalid number of doubles in Bodies section of data file");
buf = next + 1;
m = map(tagdata);
if (m >= 0) {

27
src/read_data.cpp
View File

@ -35,6 +35,7 @@
#include "molecule.h"
#include "pair.h"
#include "special.h"
#include "tokenizer.h"
#include "update.h"
#include <cctype>
@ -1658,12 +1659,12 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
read all body data
variable amount of info per body, described by ninteger and ndouble
to find atoms, must build atom map if not a molecular system
if not firstpass, just read past data, but no processing of data
if not firstpass, just read past body data and only process body header
------------------------------------------------------------------------- */
void ReadData::bodies(int firstpass, AtomVec *ptr)
{
int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody,tmp,rv;
int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody;
char *eof;
int mapflag = 0;
@ -1690,11 +1691,25 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
while (nchunk < nmax && nline <= CHUNK-MAXBODY) {
eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
const char *buf = &buffer[m];
if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
rv = sscanf(&buffer[m],"%d %d %d",&tmp,&ninteger,&ndouble);
if (rv != 3)
error->one(FLERR,"Incorrect format in Bodies section of data file");
m += strlen(&buffer[m]);
try {
auto values = ValueTokenizer(utils::trim_comment(buf));
tagint tagdata = values.next_tagint() + id_offset;
ninteger = values.next_int();
ndouble = values.next_double();
if (tagdata <= 0 || tagdata > atom->map_tag_max)
throw TokenizerException("Invalid atom ID in body header", utils::trim(buf));
if (ninteger < 0)
throw TokenizerException("Invalid number of integers", utils::trim(buf));
if (ndouble < 0)
throw TokenizerException("Invalid number of doubles", utils::trim(buf));
if (values.has_next())
throw TokenizerException("Too many tokens in body header", utils::trim(buf));
} catch (TokenizerException &e) {
error->one(FLERR,std::string(e.what()) + " while reading Bodies section of data file");
}
m += strlen(buf);
// read lines one at a time into buffer and count words
// count to ninteger and ndouble until have enough lines