whitespace

This commit is contained in:
Jacob Gissinger
2021-12-06 23:08:30 -05:00
parent 14e09b7a75
commit ee9ea4f80f
3 changed files with 10 additions and 10 deletions

View File

@ -601,7 +601,7 @@ example:
The 3 atoms are ordered linearly within the angle. Thus the central
atom (around which the angle is computed) is the atom2 in the list.
E.g. H,O,H for a water molecule. The *Angles* section must appear
after the *Atoms* section.
after the *Atoms* section.
All values in this section must be integers (1, not 1.0). However,
the type can be a numeric value or an alphanumeric label. The latter
@ -1130,7 +1130,7 @@ labels can be used.
12 4 17 29 30 21
The 4 atoms are ordered linearly within the dihedral. The *Dihedrals*
section must appear after the *Atoms* section.
section must appear after the *Atoms* section.
All values in this section must be integers (1, not 1.0). However,
the type can be a numeric value or an alphanumeric label. The latter

View File

@ -126,23 +126,23 @@ void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
switch (mode)
{
case Atom::ATOM:
for (auto &it : lmap2->typelabel)
for (auto &it : lmap2->typelabel)
find_or_create(it,typelabel,typelabel_map);
break;
case Atom::BOND:
for (auto &it : lmap2->btypelabel)
for (auto &it : lmap2->btypelabel)
find_or_create(it,btypelabel,btypelabel_map);
break;
case Atom::ANGLE:
for (auto &it : lmap2->atypelabel)
for (auto &it : lmap2->atypelabel)
find_or_create(it,atypelabel,atypelabel_map);
break;
case Atom::DIHEDRAL:
for (auto &it : lmap2->dtypelabel)
for (auto &it : lmap2->dtypelabel)
find_or_create(it,dtypelabel,dtypelabel_map);
break;
case Atom::IMPROPER:
for (auto &it : lmap2->itypelabel)
for (auto &it : lmap2->itypelabel)
find_or_create(it,itypelabel,itypelabel_map);
break;
}
@ -269,7 +269,7 @@ int LabelMap::is_complete(int mode)
return static_cast<int>(typelabel_map.size()) == natomtypes;
break;
case Atom::BOND:
if (force->bond)
if (force->bond)
return static_cast<int>(btypelabel_map.size()) == nbondtypes;
break;
case Atom::ANGLE:

View File

@ -2105,7 +2105,7 @@ void ReadData::typelabels(int mode)
char *buf = new char[lntypes*MAXLINE];
int eof = utils::read_lines_from_file(fp,lntypes,MAXLINE,buf,me,world);
if (eof) error->all(FLERR,"Unexpected end of data file");
char *next;
char *original = buf;
char *typelabel = new char[MAXLINE];
@ -2114,7 +2114,7 @@ void ReadData::typelabels(int mode)
*next = '\0';
int rv = sscanf(buf,"%*d %s",typelabel);
if (rv != 1) error->all(FLERR,"Invalid data file section: Type Labels");
if (isdigit(typelabel[0]))
if (isdigit(typelabel[0]))
error->all(FLERR,"Type labels cannot start with a number");
(*labels)[i] = typelabel;
(*labels_map)[typelabel] = i + 1;