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labels: introduce framework for multiple data files

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subsequent data files merge types with first

starting with support for selected atom types sections, will attach small example to PR
This commit is contained in:
Jacob Gissinger
2021-01-08 23:22:19 -05:00
parent d01b19923d
commit 03b697a6e0
7 changed files with 83 additions and 89 deletions
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8
src/atom.cpp
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@ -1029,7 +1029,8 @@ void Atom::deallocate_topology()
------------------------------------------------------------------------- */
void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
int type_offset, int shiftflag, double *shift)
int type_offset, int shiftflag, double *shift,
int labelflag, int *ilabel)
{
int m,xptr,iptr;
imageint imagedata;
@ -1164,6 +1165,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
avec->data_atom(xdata,imagedata,values);
if (id_offset) tag[nlocal-1] += id_offset;
if (mol_offset) molecule[nlocal-1] += mol_offset;
if (labelflag) type[nlocal-1] = ilabel[type[nlocal-1]-1];
if (type_offset) {
type[nlocal-1] += type_offset;
if (type[nlocal-1] > ntypes)
@ -1707,7 +1709,8 @@ void Atom::allocate_type_arrays()
type_offset may be used when reading multiple data files
------------------------------------------------------------------------- */
void Atom::set_mass(const char *file, int line, const char *str, int type_offset)
void Atom::set_mass(const char *file, int line, const char *str, int type_offset,
int labelflag, int *ilabel)
{
if (mass == nullptr) error->all(file,line,"Cannot set mass for this atom style");
@ -1715,6 +1718,7 @@ void Atom::set_mass(const char *file, int line, const char *str, int type_offset
double mass_one;
int n = sscanf(str,"%d %lg",&itype,&mass_one);
if (n != 2) error->all(file,line,"Invalid mass line in data file");
if (labelflag) itype = ilabel[itype-1];
itype += type_offset;
if (itype < 1 || itype > ntypes)