5#ifndef BALL_FORMAT_CIFFILE_H
6#define BALL_FORMAT_CIFFILE_H
8#ifndef BALL_SYSTEM_FILE_H
12#ifndef BALL_DATATYPE_STRINGHASHMAP_H
16#ifndef BALL_KERNEL_MOLECULE_H
22#define CIFPARSER_LINE_LENGTH 2550
66 std::vector<std::vector<String> >
values;
69 std::pair<String, String>
entry;
71 std::ostream& operator >> (std::ostream& os)
const;
85 std::ostream& operator >> (std::ostream& os)
const;
134 std::ostream& operator >> (std::ostream& os)
const;
182 std::ostream& operator >> (std::ostream& os)
const;
void setMolecule(Molecule *molecule)
CIFFile(const String &filename, File::OpenMode open_mode=std::ios::in)
void inDatablock(const char *name)
void inSafeframe(const char *name)
StringHashMap< Index > datablocks_hash_
String current_datablock_
Datablock & getDatablock(const String &name)
bool hasDatablock(const String &name) const
vector< Datablock > datablocks_
const Datablock & getDatablock(const String &name) const
void inItem(const char *name)
String current_saveframe_
void insertDatablock(const Datablock &datablock)
std::pair< String, String > entry
std::vector< String > keys
std::vector< std::vector< String > > values
Index getKeyIndex(String key)
void addValue(String value)
void addPair(String key, String value)
Item & getDataItem(const String &item_name)
const String & getDataItemValue(const String &item_name) const
void addDataItem(Item item)
StringHashMap< Index > pair_items
std::vector< Item > items
String & getDataItemValue(const String &item_name)
const String & getCategory() const
bool hasItem(const String &item_name) const
const Item & getDataItem(const String &item_name) const
String getItemValue(const String &name) const
void setCategory(String cat)
Datacontent(SaveFrame new_saveframe)
Datacontent(Item new_item)
Item & getDataItem(const String &item_name)
std::vector< SaveFrame > getSaveframesByCategory(const String &name) const
const SaveFrame & getSaveframeByIndex(const Index index) const
const Item & getDataItem(const String &item_name) const
bool hasItem(const String &name) const
SaveFrame & getSaveframeByName(const String &name)
SaveFrame dummy_saveframe_
const SaveFrame & getSaveframeByName(const String &name) const
void insertDatacontent(const SaveFrame &new_saveframe)
vector< SaveFrame > dummy_saveframes_
StringHashMap< Index > item_names
const std::vector< Index > getSaveframeIndicesByCategory(const String &name) const
void insertDatacontent(const Item &item)
vector< Index > dummy_indices_
bool hasSaveframeCategory(const String &name) const
std::multimap< String, Index > saveframe_categories
SaveFrame & getSaveframeByIndex(const Index index)
void insertDatacontent(const Datacontent &content)
bool hasSaveframeName(const String &name) const
std::vector< Datacontent > data
StringHashMap< Index > saveframe_names
void setName(String blockname)
void start(String blockname)
std::vector< Index > getSaveframeIndicesByCategory(const String &name)
std::ios::openmode OpenMode