Fixed a few problems with read_dump xyz
This commit is contained in:
@ -507,7 +507,10 @@ void ReadDump::header(int fieldinfo)
|
|||||||
yhi = box[1][1];
|
yhi = box[1][1];
|
||||||
zlo = box[2][0];
|
zlo = box[2][0];
|
||||||
zhi = box[2][1];
|
zhi = box[2][1];
|
||||||
if (triclinic_snap) {
|
|
||||||
|
// value of 1 indicates possible change in tilt factors
|
||||||
|
|
||||||
|
if (triclinic_snap == 1) {
|
||||||
xy = box[0][2];
|
xy = box[0][2];
|
||||||
xz = box[1][2];
|
xz = box[1][2];
|
||||||
yz = box[2][2];
|
yz = box[2][2];
|
||||||
@ -546,7 +549,7 @@ void ReadDump::header(int fieldinfo)
|
|||||||
error->one(FLERR,"Read_dump triclinic status does not match simulation");
|
error->one(FLERR,"Read_dump triclinic status does not match simulation");
|
||||||
}
|
}
|
||||||
|
|
||||||
// error check on requested fields exisiting in dump file
|
// error check on requested fields existing in dump file
|
||||||
|
|
||||||
if (fieldflag < 0)
|
if (fieldflag < 0)
|
||||||
error->one(FLERR,"Read_dump field not found in dump file");
|
error->one(FLERR,"Read_dump field not found in dump file");
|
||||||
|
|||||||
@ -75,3 +75,13 @@ void Reader::close_file()
|
|||||||
else fclose(fp);
|
else fclose(fp);
|
||||||
fp = NULL;
|
fp = NULL;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
detect unused arguments
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void Reader::settings(int narg, char** /*args*/)
|
||||||
|
{
|
||||||
|
if (narg > 0)
|
||||||
|
error->all(FLERR,"Illegal read_dump command");
|
||||||
|
}
|
||||||
|
|||||||
@ -25,7 +25,7 @@ class Reader : protected Pointers {
|
|||||||
Reader(class LAMMPS *);
|
Reader(class LAMMPS *);
|
||||||
virtual ~Reader() {}
|
virtual ~Reader() {}
|
||||||
|
|
||||||
virtual void settings(int, char**) {};
|
virtual void settings(int, char**);
|
||||||
|
|
||||||
virtual int read_time(bigint &) = 0;
|
virtual int read_time(bigint &) = 0;
|
||||||
virtual void skip() = 0;
|
virtual void skip() = 0;
|
||||||
|
|||||||
Reference in New Issue
Block a user