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toward multiple maps

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This commit is contained in:
Jacob Gissinger
2021-01-28 23:44:02 -05:00
parent add904ea4e
commit 797555b5ce
11 changed files with 85 additions and 63 deletions
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16
src/read_data.cpp
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@ -729,7 +729,7 @@ void ReadData::command(int narg, char **arg)
if (firstpass) {
if (atomflag == 1)
error->all(FLERR,"Must read Atom Type Labels before Atoms");
typelabels(lmap->typelabel,ntypes,lmap->ATOM);
typelabels(lmap->typelabel,ntypes,atom->ATOM);
} else skip_lines(ntypes);
} else if (strcmp(keyword,"Bond Type Labels") == 0) {
@ -737,7 +737,7 @@ void ReadData::command(int narg, char **arg)
if (firstpass) {
if (bondflag == 1)
error->all(FLERR,"Must read Bond Type Labels before Bonds");
typelabels(lmap->btypelabel,nbondtypes,lmap->BOND);
typelabels(lmap->btypelabel,nbondtypes,atom->BOND);
} else skip_lines(nbondtypes);
}
@ -746,7 +746,7 @@ void ReadData::command(int narg, char **arg)
if (firstpass) {
if (angleflag == 1)
error->all(FLERR,"Must read Angle Type Labels before Angles");
typelabels(lmap->atypelabel,nangletypes,lmap->ANGLE);
typelabels(lmap->atypelabel,nangletypes,atom->ANGLE);
} else skip_lines(nangletypes);
}
@ -755,7 +755,7 @@ void ReadData::command(int narg, char **arg)
if (firstpass) {
if (dihedralflag == 1)
error->all(FLERR,"Must read Dihedral Type Labels before Dihedrals");
typelabels(lmap->dtypelabel,ndihedraltypes,lmap->DIHEDRAL);
typelabels(lmap->dtypelabel,ndihedraltypes,atom->DIHEDRAL);
} else skip_lines(ndihedraltypes);
}
@ -764,7 +764,7 @@ void ReadData::command(int narg, char **arg)
if (firstpass) {
if (improperflag == 1)
error->all(FLERR,"Must read Improper Type Labels before Impropers");
typelabels(lmap->itypelabel,nimpropertypes,lmap->IMPROPER);
typelabels(lmap->itypelabel,nimpropertypes,atom->IMPROPER);
} else skip_lines(nimpropertypes);
}
@ -1974,7 +1974,7 @@ void ReadData::typelabels(std::vector<std::string> &mytypelabel, int myntypes, i
char *buf = new char[myntypes*MAXLINE];
labelflag = 1;
if (!atom->labelmapflag) atom->add_label_map();
if (!atom->labelmapflag) atom->add_label_map("");
int eof = comm->read_lines_from_file(fp,myntypes,MAXLINE,buf);
if (eof) error->all(FLERR,"Unexpected end of data file");
@ -1994,8 +1994,8 @@ void ReadData::typelabels(std::vector<std::string> &mytypelabel, int myntypes, i
// determine mapping to let labels override numeric types
// valid operations for first or subsequent data files
atom->lmap->merge_lmap(lmap,mode);
lmap->create_lmap2lmap(atom->lmap,mode);
atom->lmaps[0]->merge_lmap(lmap,mode);
lmap->create_lmap2lmap(atom->lmaps[0],mode);
}
/* ----------------------------------------------------------------------