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@ -601,7 +601,7 @@ example:
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The 3 atoms are ordered linearly within the angle. Thus the central
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atom (around which the angle is computed) is the atom2 in the list.
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E.g. H,O,H for a water molecule. The *Angles* section must appear
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after the *Atoms* section.
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after the *Atoms* section.
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All values in this section must be integers (1, not 1.0). However,
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the type can be a numeric value or an alphanumeric label. The latter
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@ -1130,7 +1130,7 @@ labels can be used.
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12 4 17 29 30 21
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The 4 atoms are ordered linearly within the dihedral. The *Dihedrals*
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section must appear after the *Atoms* section.
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section must appear after the *Atoms* section.
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All values in this section must be integers (1, not 1.0). However,
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the type can be a numeric value or an alphanumeric label. The latter
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@ -126,23 +126,23 @@ void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
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switch (mode)
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{
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case Atom::ATOM:
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for (auto &it : lmap2->typelabel)
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for (auto &it : lmap2->typelabel)
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find_or_create(it,typelabel,typelabel_map);
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break;
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case Atom::BOND:
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for (auto &it : lmap2->btypelabel)
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for (auto &it : lmap2->btypelabel)
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find_or_create(it,btypelabel,btypelabel_map);
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break;
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case Atom::ANGLE:
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for (auto &it : lmap2->atypelabel)
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for (auto &it : lmap2->atypelabel)
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find_or_create(it,atypelabel,atypelabel_map);
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break;
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case Atom::DIHEDRAL:
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for (auto &it : lmap2->dtypelabel)
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for (auto &it : lmap2->dtypelabel)
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find_or_create(it,dtypelabel,dtypelabel_map);
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break;
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case Atom::IMPROPER:
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for (auto &it : lmap2->itypelabel)
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for (auto &it : lmap2->itypelabel)
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find_or_create(it,itypelabel,itypelabel_map);
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break;
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}
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@ -269,7 +269,7 @@ int LabelMap::is_complete(int mode)
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return static_cast<int>(typelabel_map.size()) == natomtypes;
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break;
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case Atom::BOND:
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if (force->bond)
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if (force->bond)
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return static_cast<int>(btypelabel_map.size()) == nbondtypes;
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break;
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case Atom::ANGLE:
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@ -2105,7 +2105,7 @@ void ReadData::typelabels(int mode)
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char *buf = new char[lntypes*MAXLINE];
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int eof = utils::read_lines_from_file(fp,lntypes,MAXLINE,buf,me,world);
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if (eof) error->all(FLERR,"Unexpected end of data file");
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char *next;
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char *original = buf;
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char *typelabel = new char[MAXLINE];
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@ -2114,7 +2114,7 @@ void ReadData::typelabels(int mode)
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*next = '\0';
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int rv = sscanf(buf,"%*d %s",typelabel);
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if (rv != 1) error->all(FLERR,"Invalid data file section: Type Labels");
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if (isdigit(typelabel[0]))
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if (isdigit(typelabel[0]))
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error->all(FLERR,"Type labels cannot start with a number");
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(*labels)[i] = typelabel;
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(*labels_map)[typelabel] = i + 1;
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