| 93 | MascotGenericFile::~MascotGenericFile() = default; |
| 94 | |
| 95 | void MascotGenericFile::updateMembers_() |
| 96 | { |
| 97 | // special cases for specificity groups: OpenMS uses e.g. "Deamidated (N)" |
| 98 | // and "Deamidated (Q)", but Mascot only understands "Deamidated (NQ)" |
| 99 | String special_mods = param_.getValue("special_modifications").toString(); |
| 100 | vector<String> mod_groups = ListUtils::create<String>(special_mods); |
| 101 | for (StringList::const_iterator mod_it = mod_groups.begin(); |
| 102 | mod_it != mod_groups.end(); ++mod_it) |
| 103 | { |
| 104 | String mod = mod_it->prefix(' '); |
| 105 | String residues = mod_it->suffix('(').prefix(')'); |
| 106 | for (String::const_iterator res_it = residues.begin(); |
| 107 | res_it != residues.end(); ++res_it) |
| 108 | { |
| 109 | mod_group_map_[mod + " (" + String(*res_it) + ")"] = *mod_it; |
| 110 | } |
| 111 | } |
| 112 | } |
| 113 | |
| 114 | void MascotGenericFile::store(const String& filename, const PeakMap& experiment, bool compact) |
| 115 | { |