// Search for element named 'query' in the list of known elements
int ElementMap::find(const char* query, ElementMap::ZMapType zmt) const
{
// Get the element number from the element name provided.
Messenger::enter("ElementMap::find");
int result = -1;
if (query[0] == '\0')
{
Messenger::print("Warning: Element search requested on blank string.\n");
Messenger::exit("ElementMap::find");
return 0;
}
// Convert the query string according to the specified rule
switch (zmt == ElementMap::nZMapTypes ? prefs.zMapType() : zmt)
{
// Automatic determination
case (ElementMap::AutoZMap):
// First, try pure numeric conversion
result = numberToZ(query);
if (result != -1) break;
// Then, try alpha conversion
result = alphaToZ(query);
if (result != -1) break;
// Then, try name conversion
result = nameToZ(query);
if (result != -1) break;
// Finally, try FF conversion
result = ffToZ(query);
break;
// Name search
case (ElementMap::NameZMap):
result = nameToZ(query);
break;
// Search loaded forcefields for atom names
case (ElementMap::ForcefieldZMap):
result = ffToZ(query);
// Attempt an alpha conversion if the FF conversion failed
if (result == -1) result = alphaToZ(query);
break;
// Convert based on alpha-part of atom name only
case (ElementMap::AlphaZMap):
result = alphaToZ(query);
break;
// Convert based on first alpha-part of atom name only
case (ElementMap::FirstAlphaZMap):
result = firstAlphaToZ(query);
break;
// Convert based on first alpha-character of atom name only
case (ElementMap::SingleAlphaZMap):
result = singleAlphaToZ(query);
break;
// Convert based on numeric part only
case (ElementMap::NumericZMap):
result = numberToZ(query);
break;
default:
break;
}
Messenger::exit("ElementMap::find");
return ((result == -1) ? 0 : result);
}
// Search for element named 'query' in the list of known elements
int ElementMap::find(QString query, ElementMap::ZMapType zmt)
{
// Get the element number from the element name provided.
Messenger::enter("ElementMap::find");
int result = -1;
if (query.isEmpty())
{
Messenger::print("Warning: Element search requested on blank string.");
Messenger::exit("ElementMap::find");
return 0;
}
// Attempt conversion of the string first from any defined mappings
result = mappings_.data(query);
if (result != -1) return result;
// Convert the query string according to the specified rule
switch (zmt)
{
// Automatic determination
case (ElementMap::AutoZMap):
// First, try pure numeric conversion
result = numberToZ(query);
if (result != -1) break;
// Then, try alpha conversion
result = alphaToZ(query);
if (result != -1) break;
// Conversion to atomtype name in loaded FF
result = ffToZ(query);
if (result != -1) break;
// Single alpha character conversion
result = singleAlphaToZ(query);
if (result != -1) break;
// Finally, try name conversion
result = nameToZ(query);
if (result != -1) break;
break;
// Name search
case (ElementMap::NameZMap):
result = nameToZ(query);
break;
// Search loaded forcefields for atom names
case (ElementMap::ForcefieldZMap):
result = ffToZ(query);
// Attempt an alpha conversion if the FF conversion failed
if (result == -1) result = alphaToZ(query);
break;
// Convert based on alpha-part of atom name only
case (ElementMap::AlphaZMap):
result = alphaToZ(query);
break;
// Convert based on first alpha-part of atom name only
case (ElementMap::FirstAlphaZMap):
result = firstAlphaToZ(query);
break;
// Convert based on first alpha-character of atom name only
case (ElementMap::SingleAlphaZMap):
result = singleAlphaToZ(query);
break;
// Convert based on numeric part only
case (ElementMap::NumericZMap):
result = numberToZ(query);
break;
default:
break;
}
Messenger::exit("ElementMap::find");
return ((result == -1) ? 0 : result);
}
