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

generalize read typelabel function

Browse Source 
will greatly reduce code # of lines
This commit is contained in:
Jacob Gissinger
2020-12-16 12:43:17 -05:00
parent e4c7ec6933
commit af1e96c6df
2 changed files with 9 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
src/read_data.cpp
View File

@ -714,7 +714,7 @@ void ReadData::command(int narg, char **arg)
else skip_lines(nimpropertypes);
} else if (strcmp(keyword,"Atom Type Labels") == 0) {
if (firstpass) atomtypelabels();
if (firstpass) typelabels(atom->atomtypelabel,ntypes);
else skip_lines(ntypes);
} else error->all(FLERR,fmt::format("Unknown identifier in data file: {}",
@ -1909,24 +1909,24 @@ void ReadData::impropercoeffs(int which)
/* ---------------------------------------------------------------------- */
void ReadData::atomtypelabels()
void ReadData::typelabels(char **mytypelabel, int myntypes)
{
int n;
char *next;
char *buf = new char[ntypes*MAXLINE];
char *buf = new char[myntypes*MAXLINE];
int eof = comm->read_lines_from_file(fp,ntypes,MAXLINE,buf);
int eof = comm->read_lines_from_file(fp,myntypes,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *typelabel = new char[MAXLINE];
for (int i = 0; i < ntypes; i++) {
for (int i = 0; i < myntypes; i++) {
next = strchr(buf,'\n');
*next = '\0';
sscanf(buf,"%*d %s",typelabel);
n = strlen(typelabel) + 1;
delete [] atom->atomtypelabel[i];
atom->atomtypelabel[i] = new char[n];
strcpy(atom->atomtypelabel[i],typelabel);
delete [] mytypelabel[i];
mytypelabel[i] = new char[n];
strcpy(mytypelabel[i],typelabel);
buf = next + 1;
}
delete [] typelabel;