/* FILE: CifCategory.C */ /* VERSION: 4 */ /* DATE: 6/17/2002 */ /* Comments and Questions to: sw-help@rcsb.rutgers.edu */ /* COPYRIGHT 1999-2002 Rutgers - The State University of New Jersey This software is provided WITHOUT WARRANTY OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE OR ANY OTHER WARRANTY, EXPRESS OR IMPLIED. RUTGERS MAKE NO REPRESENTATION OR WARRANTY THAT THE SOFTWARE WILL NOT INFRINGE ANY PATENT, COPYRIGHT OR OTHER PROPRIETARY RIGHT. The user of this software shall indemnify, hold harmless and defend Rutgers, its governors, trustees, officers, employees, students, agents and the authors against any and all claims, suits, losses, liabilities, damages, costs, fees, and expenses including reasonable attorneys' fees resulting from or arising out of the use of this software. 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TO THE MAXIMUM EXTENT PERMITTED BY APPLICABLE LAW, IN NO EVENT WILL LICENSOR BE LIABLE FOR ANY INDIRECT, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OF OR INABILITY TO USE THE SOFTWARE, INCLUDING, WITHOUT LIMITATION, DAMAGES FOR LOSS OF GOODWILL, WORK STOPPAGE, COMPUTER FAILURE OR MALFUNCTION, OR ANY AND ALL OTHER COMMERCIAL DAMAGES OR LOSSES, EVEN IF ADVISED OF THE POSSIBILITY THEREOF. */ /* **************************************************************** * PURPOSE: This file contains the methods for class CifCategory * **************************************************************** */ #include "CifCategory.h" #include "CifDataBlock.h" // ********************************************************************* // class CifCategory functions: // Copy(), Print(), DeleteElement(), // GetIndex(), GetItemValue() // ********************************************************************* CifString *CifCategory::GetItemDataTypeCode(const int item_index) // ---------------------------------------------------------------------- // GetItemKeyword() Returns the name of the item_index column, NULL if // the item doesnot exist // --------------------------------------------------------------------- { if (item_index < 0 || item_index >= _items.Length()) return NULL; else { return _items[item_index].GetItemDataTypeCode(); } } CifString *CifCategory::GetItemDataTypeCode(const CifString item_name) // ---------------------------------------------------------------------- // GetItemKeyword() Returns the name of the item_index column, NULL if // the item doesnot exist // --------------------------------------------------------------------- { int item_index; item_index = GetIndex(item_name); if (item_index < 0 || item_index >= _items.Length()) return NULL; else return _items[item_index].GetItemDataTypeCode(); } CifString *CifCategory::GetItemPrimitiveCode(const int item_index) // ---------------------------------------------------------------------- // GetItemKeyword() Returns the name of the item_index column, NULL if // the item doesnot exist // --------------------------------------------------------------------- { if (item_index < 0 || item_index >= _items.Length()) return NULL; else { return _items[item_index].GetItemPrimitiveCode(); } } CifString *CifCategory::GetItemPrimitiveCode(const CifString item_name) // ---------------------------------------------------------------------- // GetItemKeyword() Returns the name of the item_index column, NULL if // the item doesnot exist // --------------------------------------------------------------------- { int item_index; item_index = GetIndex(item_name); if (item_index < 0 || item_index >= _items.Length()) return NULL; else return _items[item_index].GetItemPrimitiveCode(); } void CifCategory::DeleteElement() // ---------------------------------------------------------------------- // DeleteElement(): Print the structure CifCategory // --------------------------------------------------------------------- { _items.Clear(); _keys.Clear(); } CifCategory::CifCategory(const CifCategory &olditem) { unsigned i; _readInOrder = olditem._readInOrder; _categoryName = olditem._categoryName; for (i=0; i< olditem._items.Length(); i++) _items.Add(olditem._items[i]); for (i=0; i< olditem._keys.Length(); i++) _keys.Add(olditem._keys[i]); } CifCategory &CifCategory::Copy(const CifCategory &olditem) // ---------------------------------------------------------------------- // Copy(): Copies whole structure CifCategory from olditem // --------------------------------------------------------------------- { unsigned i; DeleteElement(); _readInOrder = olditem._readInOrder; _categoryName = olditem._categoryName; for (i=0; i< olditem._items.Length(); i++) _items.Add(olditem._items[i]); for (i=0; i< olditem._keys.Length(); i++) _keys.Add(olditem._keys[i]); return *this; } void CifCategory::PrintTable() const // ---------------------------------------------------------------------- // PrintTable(): Print table like _itemValues of CifCategory // --------------------------------------------------------------------- { unsigned i; cout << "\t" << "_items: " << _categoryName.Text() << ' ' << _items.Length() << ' ' << CountRows()<< endl; cout << "\t" << "keys: " << _keys.Length() ; for (i = 0; i < _keys.Length(); i++) _keys[i].Print(); cout << endl; for (i = 0; i < _items.Length(); i++) _items[i].PrintTable(); cout << endl; cout << "---------------------------------------------------------------------------------------------" << endl; for (unsigned j=0; j nrows) nrows = _items[i]._itemValues.Length(); return nrows; } int CifCategory::GetIndex(const char *keyword) // ---------------------------------------------------------------------- // GetIndex() Finds the index of the keyword in _items array, // -1 if not found // --------------------------------------------------------------------- { int i, str_len; for (i=0; i<_items.Length(); i++) if (!CompareNoCase(keyword, _items[i]._keyword.Text())) break; if (i == _items.Length()) { for (str_len=0; str_len< strlen(keyword); str_len++) if (keyword[str_len] == '[') break; if (str_len == strlen(keyword)) return -1; else { for (i=0; i<_items.Length(); i++) if (_items[i]._itemAttribute._structureNumValue > 1 && str_len == _items[i]._keyword.Length() && !CompareNoCase(keyword, _items[i]._keyword.Text(), str_len)) break; if (i == _items.Length()) return -1; } } return i; } void /*CifCategory* */CifCategory:: JoinConditionCalculation(CifJoin *join) { int i, j, ret; CifTree *root; i = 0; root = join->BuildConditionTree(&i); for (i=0; i< CountRows(); i++) { ret = root->ConditionTravserval(this, i, join); if (ret != SUCCEED) { /* if (first == TRUE) { join_table = new CifCategory; item = new CifDataItem; for (j=0; j < _items.Length(); j++) { item->_itemAttribute._dataType = _items[j]._itemAttribute._dataType; item->keyword.Copy(_items[j]._keyword); item->SetCaseSensitivity(_items[j]._itemAttribute._flags._case); join_table->_items.Add(*item); } delete item; first = FALSE; } */ for (j=0; j < _items.Length(); j++) _items[j].DeleteItemValue(i); i--; if (i >= CountRows()-1) break; } /* if (ret != SUCCEED) for (j=0; j < _items.Length(); j++) _items[j].DeleteItemValue(i); */ } if (root) delete root; } int CifCategory::GetItemValue(CifString **itemValue, const CifString item_label, const int row_index) // ---------------------------------------------------------------------- // GetItemValue() Gets itemValue from _itemValues array // --------------------------------------------------------------------- { int item_index; int order , error, *indexes, nindexes; CifString tmplabel; item_index = GetIndex(item_label); if (item_index == -1) return CIF_KEYWORD_NOT_EXIST ; else { if (_items[item_index]._itemAttribute._structureNumValue <= 1) return _items[item_index].GetItemValue(row_index, itemValue); else { GetDataItemIndexes(item_label, &indexes, &nindexes, &tmplabel); if (nindexes != 0) { error = _items[item_index].GetItemValueOrder(indexes, nindexes, &order); delete indexes; if (error == FALSE ) return _items[item_index].GetItemValue(row_index, itemValue, order); else { _items[item_index].GetItemValue(row_index, itemValue, 0); return error; } } else return CIF_KEYWORD_NOT_EXIST; } } } int CifCategory::GetItemValue(CifItemValue **itemValue, const CifString item_label, CifJoin *join, int order, int *row_index) { int i, item_index, ret, meet_number = 0; CifTree *root; i = 0; root = join->BuildConditionTree(&i); meet_number = 0; *row_index = -1; item_index = GetIndex(item_label); for (i=CountRows() -1; i>=0; i--) { ret = root->ConditionTravserval(this, i, join); if (ret == SUCCEED) { meet_number ++; if (meet_number == order) { *row_index = i; return _items[item_index]._itemValues[i].GetItemValue(itemValue); } } } if (root) delete root; return CIF_VALUE_NOT_EXIST; } int CifCategory::GetItemValue(CifString **itemValue, const CifString item_label, CifJoin *join, int order, int *row_index) { int i, item_index, ret, meet_number = 0; CifTree *root; i = 0; root = join->BuildConditionTree(&i); meet_number = 0; *row_index = -1; item_index = GetIndex(item_label); for (i=CountRows() -1; i>=0; i--) { ret = root->ConditionTravserval(this, i, join); if (ret == SUCCEED) { meet_number ++; if (meet_number == order) { *row_index = i; if (root) delete root; return _items[item_index]._itemValues[i].GetItemValue(itemValue); } } } if (root) delete root; return CIF_VALUE_NOT_EXIST; } int CifCategory::UpdateItemValue(const CifItemValue *itemValue, const CifString item_label, const int row_index) // ---------------------------------------------------------------------- // UpdateItemValue() Updates itemValue from _itemValues array // --------------------------------------------------------------------- { int item_index; int order , error, *indexes, nindexes; CifString tmplabel; item_index = GetIndex(item_label); if (item_index == -1) return CIF_KEYWORD_NOT_EXIST ; else { if (_items[item_index]._itemAttribute._structureNumValue <= 1) return _items[item_index].UpdateItemValue(row_index, itemValue); else { if (item_label.Length() != _items[item_index]._keyword.Length()) { GetDataItemIndexes(item_label, &indexes, &nindexes, &tmplabel); if (nindexes != 0) { error = _items[item_index].GetItemValueOrder(indexes, nindexes, &order); delete indexes; if (error == FALSE) return _items[item_index].UpdateItemValue(row_index, itemValue, order); else { _items[item_index].UpdateItemValue(row_index, itemValue, 0); return error; } } else return CIF_KEYWORD_NOT_EXIST; } else return _items[item_index].UpdateItemValue(row_index, itemValue, -1); } } } int CifCategory::JoinComparsion(const int row_no, ReVarCifArray *join_tables, CifJoinCondition *condition) { int i, j, ret, left_item_no, right_item_no, case_sensitive; ret = FALSE; for (j=0; j< join_tables->Length(); j++) if (!Compare((*join_tables)[j], condition->left_category)) break; if (j != join_tables->Length()) { for (left_item_no =0; left_item_no < _items.Length(); left_item_no ++) { for (i=0; i<_items[left_item_no]._keyword.Length(); i++) if (_items[left_item_no]._keyword.Text()[i] == CIF_DATA_JOIN_CHARACTER) break; if (!CompareNoCase(condition->left_category, _categoryName) && !CompareNoCase(condition->left_item, _items[left_item_no]._keyword) || !CompareNoCase(condition->left_category.Text(), (char *) &_items[left_item_no]._keyword.Text()[1], i-1) && !CompareNoCase(condition->left_item.Text(), (char *) &_items[left_item_no]._keyword.Text()[i+1])) break; } if (left_item_no != _items.Length()) { case_sensitive = _items[left_item_no]._itemAttribute._flags._case; if (condition->cond_operator > CIF_WITH_OPERAND || condition->operand != NULL) { ret = condition->CondCompare(&_items[left_item_no]._itemValues[row_no], condition->operand, case_sensitive); } else if (condition->right_category != NULL && condition->right_item != NULL) { for (j=0; j< join_tables->Length(); j++) if (!Compare((*join_tables)[j], *condition->right_category)) break; if (j != join_tables->Length()) { for (right_item_no =0; right_item_no < _items.Length(); right_item_no ++) { for (i=0; i<_items[right_item_no]._keyword.Length(); i++) if (_items[right_item_no]._keyword.Text()[i] == CIF_DATA_JOIN_CHARACTER) break; if (!CompareNoCase(*condition->right_category, _categoryName) && !Compare(*condition->right_item, _items[right_item_no]._keyword) || !Compare(condition->right_category->Text(), (char *) &_items[right_item_no]._keyword.Text()[1], i-1) && !Compare(condition->right_item->Text(), (char *) &_items[right_item_no]._keyword.Text()[i+1])) break; } if (right_item_no != _items.Length()) ret = condition->CondCompare(&_items[left_item_no]._itemValues[row_no], &_items[right_item_no]._itemValues[row_no], case_sensitive); } } } } return ret; } void CifCategory::CheckKeys(CifCategory *table, const ReVarCifArray *key_list, CifDataBlock *datablock, const int lineNo) { int i, j, k, l, n, nrows1, nrows2; int *index1, *index2, *index3, *index4; CifString message; if (key_list == NULL || key_list->Length() == 0) return; if (_items.Length() == 0 || table->_items.Length() ==0) return; index1 = new int[key_list->Length()]; index2 = new int[key_list->Length()]; for (j=0; jLength(); j++) { for (k=0; k< _items.Length(); k++) if (!CompareNoCase(_items[k]._keyword, (*key_list)[j])) break; if (k == _items.Length()) { message.Clear(); message += "Category key \'_"; message += _categoryName.Text(); message += '.'; message += (*key_list)[j].Text(); message += "\' is missing"; datablock->ErrorMessage(CIF_ERROR, lineNo, message); delete[] index1; delete[] index2; return; } else index1[j] = k; if (table == this) index2[j] = index2[j]; } if (table != this) { for (j=0; jLength(); j++) { for (k=0; k< table->_items.Length(); k++) if (!CompareNoCase(table->_items[k]._keyword, (*key_list)[j])) break; if (k == table->_items.Length()) { message.Clear(); message += "Category key value of item \'_"; message += _categoryName.Text(); message += '.'; message += (*key_list)[j].Text(); message += "\' is missing"; datablock->ErrorMessage(CIF_ERROR, lineNo, message); delete [] index1; delete [] index2; } else index2[j] = k; } } index3 = new int[_items.Length()]; if (table != this) { for (k=0; k< _items.Length(); k++) { for (j=0; j< table->_items.Length(); j++) if (!CompareNoCase(table->_items[j]._keyword, _items[k]._keyword)) break; if (j == table->_items.Length()) index3[k] = -1; else index3[k] = j; } } else { for (k=0; k< _items.Length(); k++) index3[k] = k; } index4 = new int[_items.Length()]; for (k=0; k< _items.Length(); k++) { if (key_list->Length()== table->_items.Length() || CompareNoCase(_items[k]._keyword.Text(), CIF_DDL_ITEM_DATABLOCK_ID ) && CompareNoCase(_items[k]._keyword.Text(), CIF_DDL_ITEM_OFFSET ) && CompareNoCase(_items[k]._keyword.Text(), CIF_DDL_ITEM_ID ) ) index4[k] =1; else index4[k] = 0; } nrows1 = CountRows(); /* Check key columns does not have value null */ for (j=0; jLength(); j++) if (index1[j] != -1) { k = index1[j]; for (i=0; iErrorMessage(CIF_ERROR, lineNo, message); } } } /* Delete Duplication Rows */ /* Checking between table and the current table */ for (i=0; i< nrows1; i++) { if (table != this) nrows2 = table->CountRows(); else nrows2 = i; for (l=0; lLength(); j++) { k = index1[j]; if (k == -1) break; if (this == table) n = k; else { n = index2[j]; if (n == -1) break; } if (i>=_items[k]._itemValues.Length()) break; if (_items[k]._itemAttribute._flags._case && Compare(_items[k]._itemValues[i]._buf, table->_items[n]._itemValues[l]._buf) || !_items[k]._itemAttribute._flags._case && CompareNoCase(_items[k]._itemValues[i]._buf, table->_items[n]._itemValues[l]._buf)) break; } if (j == key_list->Length()) { // This part is giving warning to the rows are exactly the same with // some other rows. Because we do not want to give warning for everything, // such as item.description, item._name for some save blocks (item._name might // defined at some place, and item.description is defined at the other place) // however, we do not want not to warn the user when everything columns are // keys and they are duplicate for (k=0; k<_items.Length(); k++) { n = index3[k]; if (n != -1 && _items[k]._itemValues[i]._status == CIF_DATA_IS_VALID && table->_items[n]._itemValues[l]._status == CIF_DATA_IS_VALID && CompareNoCase(_items[k]._itemValues[i]._buf, table->_items[n]._itemValues[l]._buf)) break; } if (k == _items.Length()) { for (k=0; kLength(); k++) { message.Clear(); message += "Duplicate key values \'"; message += _items[index1[k]]._itemValues[i]._buf.Text(); message += "\' of item \'"; message += (*key_list)[k].Text(); message += "\' are detected"; datablock->ErrorMessage(CIF_WARNING, lineNo, message); } } for (k=0; k<_items.Length(); k++) { n = index3[k]; if (n != -1) { if (index4[k] && CompareNoCase(_items[k]._itemValues[i]._buf, table->_items[n]._itemValues[l]._buf) && _items[k]._itemValues[i]._status == CIF_DATA_IS_VALID && table->_items[n]._itemValues[l]._status == CIF_DATA_IS_VALID ) { message.Clear(); message += "Duplicate key values \'"; message += _items[k]._itemValues[i]._buf; message += "\' of item \'"; message += _items[k]._itemAttribute._name.Text(); message += "\' are detected"; datablock->ErrorMessage(CIF_WARNING, lineNo, message); } if (_items[k]._itemValues[i]._status == CIF_DATA_IS_VALID && table->_items[n]._itemValues[l]._status != CIF_DATA_IS_VALID) table->_items[n]._itemValues[l].Copy(_items[k]._itemValues[i]);{ _items[k]._itemValues.DeleteAt(i); } } } } if (this == table && l >= table->CountRows()-1) break; } if (i >= CountRows()-1) break; } delete [] index1; delete [] index2; delete [] index3; delete [] index4; } void CifCategory::AddImplicitItem(CifDataBlock *dic, CifDataBlock *datablock, const char *tmpkeyword, const CifString newitemValue, const int lineNo) //----------------------------------------------------------------------- // AddImplicitDataItem(): Add an extra column to ReVarCifArray // ReVarCifArray *newdata // CifString _categoryName: category for the extra column // CifString keyword : item for the extra column // keyword for this extra column will be // '_' + category_name + '.' + keyword // CifString newitemValue to be the _itemValues of the extra column //----------------------------------------------------------------------- { int i, j, ret, nrows; CifString item_name, item_full_name; CifItemValue *mandatory_VALUE; CifDataItem adddataitem; CifItemValue stritemValue(CIF_STRING_VALUE, 1, FALSE); CifString message; // Get the keyword corresponding _category.id or _item._name for this // particular category ret = dic->GetIdOrItemKeyword(_categoryName, tmpkeyword, &item_name); if (ret > CIF_OUT_OF_RANGE_ERROR_CODE_START) return; JoinCategoryItemName(_categoryName, item_name, &item_full_name); item_full_name.ToLower(); ret = dic->GetMandatoryCode(item_full_name, &mandatory_VALUE); if (ret == CIF_DATA_IS_VALID) { // mandatory_code itemValue is not "no" if (CompareNoCase(mandatory_VALUE->_buf.Text(), CIF_NO_TERM)) { for (i =0; i< _items.Length(); i++) if (!CompareNoCase(item_name, _items[i]._keyword)) break; if (!CompareNoCase(mandatory_VALUE->_buf.Text(), CIF_IMPLICIT_TERM)) { // All the itemValue should be extract from the save_ label if (i == _items.Length()) { adddataitem.SetKeyword(_categoryName.Text(), item_name,""); nrows = CountRows(); stritemValue.UpdateItemValue(CIF_STRING_VALUE, CIF_DATA_IS_VALID, newitemValue.Text()); for (i=0; i< nrows; i++) ret = adddataitem.AppendItemValue(&stritemValue); dic->GetItemInfo(&adddataitem); _items.Add(adddataitem); adddataitem.DeleteElement(); } // Some _itemValues do not have to be extracted from the save_label else { nrows = _items[i].CountItemValue(); for (j=0; j< nrows ; j++) { ret = _items[i].GetDataStatus(j); if (ret == CIF_DATA_IS_NULL) _items[i]._itemValues[j].UpdateItemValue(CIF_STRING_VALUE, CIF_DATA_IS_VALID, newitemValue.Text()); else if (ret != CIF_DATA_IS_VALID) { message.Clear(); message += "Value for implicit mandatory item \'"; message += item_full_name.Text(); message += "\' specified as n.a."; datablock->ErrorMessage(CIF_WARNING, lineNo, message); } else if (nrows == 1 && CompareNoCase(newitemValue, _items[i]._itemValues[j]._buf)) { } } } } // mandatory_code itemValue is "yes", check if the itemValue is there // if not, give error messages else if (!CompareNoCase(mandatory_VALUE->_buf.Text(), CIF_YES_TERM)) { if (i == _items.Length()) { message.Clear(); message += "Value for mandatory item \'"; message += item_full_name.Text(); message += "\' is missing"; datablock->ErrorMessage(CIF_ERROR, lineNo, message); } else { nrows = _items[i].CountItemValue(); for (j=0; j< nrows ; j++) { ret = _items[i].GetDataStatus(j); if (ret != CIF_DATA_IS_VALID && ret != CIF_DATA_NOT_APPROPRIATE) { message.Clear(); message += "Value for mandatory item \'"; message += item_full_name.Text(); message += "\' is missing"; datablock->ErrorMessage(CIF_ERROR, lineNo, message); } else if (ret == CIF_DATA_NOT_APPROPRIATE) { message.Clear(); message += "Value for mandatory item \'"; message += item_full_name.Text(); message += "\' specified as n.a."; datablock->ErrorMessage(CIF_WARNING, lineNo, message); } } } } else { // mandatory_code itemValue is neither "implicit", nor "yes", nor "no" // do not know what to do, only give error message message.Clear(); message += "Mandatory value \'"; message += mandatory_VALUE->_buf.Text(); message += "\' of data item \'"; message += item_full_name.Text(); message += "\' is not recognized"; datablock->ErrorMessage(CIF_WARNING, lineNo, message); return; } } } } void CifCategory::AddDataItem(CifDataBlock *dic, const char * tmpkeyword, const CifString newitemValue) //----------------------------------------------------------------------- // AddDataItem(): Add an extra column to ReVarCifArray // ReVarCifArray *newdata // CifString _categoryName: category for the extra column // CifString keyword : item for the extra column // keyword for this extra column will be // '_' + _categoryName + '.' + keyword // CifString newitemValue to be the _itemValues of the extra column //----------------------------------------------------------------------- { int i, nrows; CifDataItem adddataitem; CifItemValue stritemValue(CIF_STRING_VALUE, 1, FALSE); for (i=0; i<_items.Length(); i++) if (!CompareNoCase(_items[i]._keyword.Text(), tmpkeyword)) break; if (i != _items.Length()) return; adddataitem.SetKeyword(_categoryName.Text(), tmpkeyword, ""); dic->GetItemInfo(&adddataitem); nrows = CountRows(); stritemValue.UpdateItemValue(CIF_STRING_VALUE, CIF_DATA_IS_VALID, newitemValue.Text()); for (i=0; i< nrows; i++) adddataitem.AppendItemValue(&stritemValue); _items.Add(adddataitem); adddataitem.DeleteElement(); } void CifCategory::AddDataItem(CifDataBlock *dic, const char * tmpkeyword, const long offset) //----------------------------------------------------------------------- // AddDataItem(): Add an extra column to ReVarCifArray // ReVarCifArray *newdata // CifString category_name: category for the extra column // CifString keyword : item for the extra column // keyword for this extra column will be // '_' + _categoryName + '.' + keyword // CifString newitemValue to be the _itemValues of the extra column //----------------------------------------------------------------------- { int i, nrows; CifDataItem adddataitem; CifItemValue dblitemValue(1); for (i=0; i<_items.Length(); i++) if (!CompareNoCase(_items[i]._keyword.Text(), tmpkeyword)) break; if (i != _items.Length()) return; adddataitem.SetKeyword(_categoryName.Text(), tmpkeyword,""); dic->GetItemInfo(&adddataitem); nrows = CountRows(); dblitemValue.UpdateItemValue(offset); for (i=0; i< nrows; i++) adddataitem.AppendItemValue(&dblitemValue); _items.Add(adddataitem); adddataitem.DeleteElement(); } CifDataItem *CifCategory::AddDataItem(CifDataBlock *dic, CifDataBlock *datablock, const char *itemKeyword) { int i, nvalues, index; CifItemValue itemValue; CifDataItem adddataitem; CifString aliasName, token; CifString message; index = dic->_nameAttributes.GetIndex(itemKeyword); for (i=0; i_nameAttributes.GetIndex(token); } else { // itemKeyword is an alias if (i == strlen(itemKeyword)) aliasName.Copy(itemKeyword); else aliasName.Clear(); token.Copy(dic->_nameAttributes._list[index]._name); index = dic->_nameAttributes.GetIndex(token); } if (index == -1) { message.Clear(); message += "Add new column error: Item name \'"; message += itemKeyword; message += "\' does not exist in dictionary \'"; message += dic->_dataBlockName; message += "\'"; datablock->ErrorMessage(CIF_ERROR, -1, message.Text()); return NULL; } for (i=0; i< _items.Length(); i++) if (!CompareNoCase(_items[i]._itemAttribute._name, token)) break; if (i != _items.Length()) { message.Clear(); message += "Add new column error: Item name \'"; message += itemKeyword; message += "\' exists in the current category \'"; message += _categoryName; message += "\'"; datablock->ErrorMessage(CIF_ERROR, -1, message.Text()); return NULL; } itemValue.UpdateItemValue(CIF_STRING_VALUE, CIF_DATA_IS_NULL, NULL); adddataitem.DeleteElement(); adddataitem.SetKeyword(token, aliasName); dic->GetItemInfo(&adddataitem); nvalues = CountRows(); for (i=0; i< nvalues; i++) adddataitem._itemValues.Add(itemValue); _items.Add(adddataitem); return &_items[_items.Length()-1]; } void CifCategory::AddEsdDataItem(CifDataBlock *dic, CifDataBlock *datablock, const CifString *itemName, const int columnNo) //----------------------------------------------------------------------- // AddDataItem(): Add an extra column to ReVarCifArray // ReVarCifArray *newdata // CifString _categoryName: category for the extra column // CifString keyword : item for the extra column // keyword for this extra column will be // '_' + _categoryName + '.' + keyword // CifString newitemValue to be the _itemValues of the extra column //----------------------------------------------------------------------- { int i, j, k, nrows, addedFlag; CifDataItem *adddataitem; CifItemValue nullValue; CifString tmpValue, message; if (columnNo < 0 || columnNo >= _items.Length() || (_items[columnNo]._itemAttribute._dataType != CIF_INTEGER_VALUE && _items[columnNo]._itemAttribute._dataType != CIF_DOUBLE_VALUE)) return; nrows = CountRows(); addedFlag = FALSE; for (i=0; i<_items.Length(); i++) if (!CompareNoCase(_items[i]._itemAttribute._name, *itemName)) break; if (i != _items.Length()) adddataitem = &_items[i]; else { addedFlag = TRUE; adddataitem = new CifDataItem; adddataitem->SetKeyword(itemName->Text(),""); dic->GetItemInfo(adddataitem); nullValue.UpdateItemValue(adddataitem->_itemAttribute._dataType, CIF_DATA_IS_NULL, (char *) NULL); for (i=0; i_itemValues.Add(nullValue); /* _items.InsertNAt(columnNo+1, adddataitem); adddataitem = &_items[columnNo+1]; */ } for (i=0; i_itemValues[i]._status != CIF_DATA_IS_VALID) { if (strcmp(tmpValue.Text(), "")) adddataitem->_itemValues[i].UpdateItemValue(adddataitem->_itemAttribute._dataType, CIF_DATA_IS_VALID, tmpValue.Text()); } else if (strcmp(tmpValue.Text(), "")){ message.Clear(); message += "Duplicate Values \'"; message += adddataitem->_itemValues[i]._buf.Text(); message += "\' and \'"; message += tmpValue.Text(); message += "\' of item \'"; message += adddataitem->_itemAttribute._name.Text(); message += "\'"; datablock->ErrorMessage(CIF_WARNING, -1, message); } } if (addedFlag == TRUE) { for (i=0; i_itemValues[i]._status == CIF_DATA_IS_VALID) break; if (i != nrows) _items.InsertNAt(columnNo+1, adddataitem); } if (adddataitem) delete adddataitem; } void CifCategory::PermanentWrite(FILE *fp) { unsigned i; fprintf(fp, "%d", _readInOrder); _categoryName.PermanentWrite(fp); fprintf(fp, "%d\n", _keys.Length()); for (i =0; i<_keys.Length(); i++) { fprintf(fp, "%d %s\n", _keys[i].Length(), _keys[i].Text()); } fprintf(fp, "%d\n", _items.Length()); for (i =0; i<_items.Length(); i++) _items[i].PermanentWrite(fp); } void CifCategory::PermanentRead(FILE *fp) { int tmplength, i; CifDataItem item; CifString key; fscanf(fp, "%d ", &_readInOrder); _categoryName.PermanentRead(fp); fscanf(fp, "%d ", &tmplength); if (tmplength > 0) { _keys.GrowBy(tmplength); for (i =0; i 0) { _items.GrowBy(tmplength); for (i =0; i *array) { int i, nvalues; array->Clear(); if (matchedItemIndex < 0 || matchedItemIndex >= _items.Length() || valueItemIndex < 0 || valueItemIndex >=_items.Length()) return; nvalues = CountRows(); for ( i=0; i< nvalues; i++) { if (!_items[matchedItemIndex]._itemAttribute._flags._case && !CompareNoCase(_items[matchedItemIndex]._itemValues[i]._buf, match_itemValue) || _items[matchedItemIndex]._itemAttribute._flags._case && !Compare(_items[matchedItemIndex]._itemValues[i]._buf, match_itemValue) ) array->Add(_items[valueItemIndex]._itemValues[i]._buf); } } void CifCategory:: WriteComment(CifFileIo *ciffile, CifDataBlock *dic, const CifString *dictionary, const CifString *version, const int esdFlag) { CifString _id(CIF_DDL_ITEM_ID); CifString _name(CIF_DDL_ITEM_NAME); CifString _description(CIF_DDL_ITEM_DESCRIPTION); CifString _case(CIF_DDL_ITEM_CASE); CifString _item_description(CIF_DDL_CATEGORY_ITEM_DESCRIPTION); CifString _category(CIF_DDL_CATEGORY_CATEGORY); CifString _item_examples(CIF_DDL_CATEGORY_ITEM_EXAMPLES); int cat_cat, cat_id_col, cat_des_col, i, j; int des_cat, des_name_col, des_des_col ; int ex_cat, ex_name_col, ex_ex_col; CifString comment, title; ReVarCifArray comment_table; CifString *aliasName; cat_cat = dic->GetIndex(_category); if (cat_cat != -1) { cat_id_col = dic->_categories[cat_cat].GetIndex(_id); cat_des_col = dic->_categories[cat_cat].GetIndex(_description); } des_cat = dic->GetIndex(_item_description); if (des_cat != -1) { des_name_col = dic->_categories[des_cat].GetIndex(_name); des_des_col = dic->_categories[des_cat].GetIndex(_description); } ex_cat = dic->GetIndex(_item_examples); if (ex_cat != -1) { ex_name_col = dic->_categories[ex_cat].GetIndex(_name); ex_ex_col = dic->_categories[ex_cat].GetIndex(_case); } comment.Copy("Category: "); comment += _categoryName; ciffile->PrintSectionLine(); ciffile->PrintComment(comment, 1); if (cat_cat != -1) { dic->_categories[cat_cat]. GetItemAttribute(_categoryName, cat_id_col, cat_des_col, &comment_table); if (comment.Length() != 0) { title.Copy("Category description: "); ciffile->PrintComment(title, &comment_table); } } for (i=0; i<_items.Length(); i++) { aliasName = NULL; if (strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_DATABLOCK_ID)&& strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_OFFSET)) { if (dictionary == NULL && esdFlag) { ciffile->PrintComment("\n"); ciffile->PrintComment(_items[i]._keyword, 1); } else { for (j=0; j< _items[i]._relatedItems.Length(); j++) if (_items[i]._relatedItems[j].GetItemIndex() != -1 && !CompareNoCase(_items[i]._relatedItems[j].GetFunctionCode()->Text(), CIF_RELATED_ITEM_FUNCTION_ASSOCIATED_VALUE)) break; if (j != _items[i]._relatedItems.Length()) continue; if (dictionary != NULL) aliasName = _items[i].GetItemAliasName(dictionary, version); if (dictionary == NULL) { ciffile->PrintComment("\n"); ciffile->PrintComment(_items[i]._keyword, 1); } else if (aliasName == NULL) continue; else { ciffile->PrintComment("\n"); ciffile->PrintComment(*aliasName, 1); } } if (des_cat != -1) { dic->_categories[des_cat]. GetItemAttribute(_items[i]._itemAttribute._name, des_name_col,des_des_col, &comment_table); if (comment.Length() != 0) { title.Copy("Item description: "); ciffile->PrintComment(title, &comment_table); } } if (ex_cat != -1) { dic->_categories[ex_cat]. GetItemAttribute(_items[i]._itemAttribute._name, ex_name_col, ex_ex_col, &comment_table); if (comment.Length() != 0) { title.Copy("Item examples: "); ciffile->PrintComment(title, &comment_table); } } } } ciffile->PrintComment("\n"); } void CifCategory::WriteCategory(CifFileIo *ciffile, CifDataBlock *dic, CifDataBlock *datablock, const int write_comment, const int esdFlag, const CifString *dictionary, const CifString *version) { CifString message, *aliasName; int i; for (i=0; i<_items.Length(); i++) { aliasName = NULL; if (strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_DATABLOCK_ID)&& strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_OFFSET)) { if (dictionary == NULL) break; else { if (dictionary != NULL) aliasName = _items[i].GetItemAliasName(dictionary, version); if (aliasName == NULL) continue; else break; } } } if (i == _items.Length()) { message.Clear(); message += "No alias name found in category \'"; message += _categoryName.Text(); message += "\' for items"; for (i=0; i<_items.Length(); i++) { message += " \'"; message += _items[i]._keyword.Text(); if (i != _items.Length()) message += "\', "; else message += "\'"; } datablock->ErrorMessage(CIF_WARNING, -1, message.Text()); return; } if (write_comment && dic != NULL) WriteComment(ciffile, dic, dictionary, version, esdFlag); if (CountRows() <=1) WriteNonLoopedCategory(ciffile, datablock, dictionary, version, esdFlag); // Loopable keywords else WriteLoopedCategory(ciffile, datablock, dictionary, version, esdFlag); ciffile->PrintF("#\n"); } void CifCategory:: WriteNonLoopedCategory(CifFileIo *ciffile, CifDataBlock *datablock, const CifString *dictionary, const CifString *version, const int esdFlag) { int i, j, ret, ret1, multipleline; CifItemValue *tmpdata, *tmpdata1; CifString *aliasName, message; aliasName = NULL; for (i=0; i<_items.Length(); i++) { if (strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_DATABLOCK_ID) && strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_OFFSET)) { if (dictionary == NULL && esdFlag) ciffile->PrintF("%k\t ", _items[i]._itemAttribute._name.Text()); else { ret1 = CIF_DATA_IS_NULL; for (j=0; j<_items[i]._relatedItems.Length(); j++) { if (_items[i]._relatedItems[j].GetItemIndex() != -1 && !CompareNoCase(_items[i]._relatedItems[j].GetFunctionCode()->Text(), CIF_RELATED_ITEM_FUNCTION_ASSOCIATED_ESD)) { ret1 = _items[_items[i]._relatedItems[j].GetItemIndex()].GetItemValue(0, &tmpdata1); break; } } if (dictionary != NULL) aliasName = _items[i].GetItemAliasName(dictionary, version); if (aliasName == NULL) { for (j=0; j< _items[i]._relatedItems.Length(); j++) if (_items[i]._relatedItems[j].GetItemIndex() != -1 && !CompareNoCase(_items[i]._relatedItems[j].GetFunctionCode()->Text(), CIF_RELATED_ITEM_FUNCTION_ASSOCIATED_VALUE)) break; if (j != _items[i]._relatedItems.Length()) continue; else if (j == _items[i]._relatedItems.Length()) { if (dictionary != NULL) { message.Clear(); message += "No alias name found for item \'"; message += _items[i]._itemAttribute._name; message += "\'"; datablock->ErrorMessage(CIF_WARNING, -1, message.Text()); continue; } else ciffile->PrintF("%k\t ", _items[i]._itemAttribute._name.Text()); } } else ciffile->PrintF("%k\t ", aliasName->Text()); } ret = _items[i].GetItemValue(0, &tmpdata); if (ret == CIF_DATA_IS_NULL || ret >= CIF_OUT_OF_RANGE_ERROR_CODE_START ) ciffile->PrintF(" %c", CIF_DATA_NULL_CHARACTER ); else if (ret == CIF_DATA_NOT_APPROPRIATE) ciffile->PrintF(" %c", CIF_DATA_NOT_APPROPRIATE_CHARACTER); else if (ret == CIF_DATA_IS_VALID) { if (_items[i]._itemAttribute._dataType == CIF_INTEGER_VALUE) ciffile->PrintF(" %d", tmpdata->_data._intVal); else if (_items[i]._itemAttribute._dataType == CIF_DOUBLE_VALUE) ciffile->PrintF(" %lf", tmpdata->_data._dblVal); else { multipleline = FALSE; ciffile->PrintStrval(tmpdata->_buf, &multipleline); } } else ciffile->PrintF(" %c", CIF_DATA_NULL_CHARACTER ); if ( ret1 == CIF_DATA_IS_VALID && (tmpdata1->_dataType == CIF_INTEGER_VALUE || tmpdata1->_dataType == CIF_DOUBLE_VALUE )) { ciffile->PrintF("%c", '('); if (tmpdata1->_dataType == CIF_INTEGER_VALUE) ciffile->PrintF("%d", tmpdata1->_data._intVal); else ciffile->PrintF("%lf", tmpdata1->_data._dblVal); ciffile->PrintF("%c", ')'); } if (ret != CIF_DATA_IS_VALID || _items[i]._itemAttribute._dataType == CIF_INTEGER_VALUE || _items[i]._itemAttribute._dataType == CIF_DOUBLE_VALUE || multipleline != TRUE) ciffile->PutChar('\n'); } } } void CifCategory:: WriteLoopedCategory(CifFileIo *ciffile, CifDataBlock *datablock, const CifString *dictionary, const CifString *version, const int esdFlag) { int i, j, k, ret, ret1, multipleline, nvalues; CifItemValue *tmpdata, *tmpdata1; CifString *aliasName, message; aliasName = NULL; ciffile->PrintF("%k", "loop_\n"); nvalues = 0; for (i=0; i< _items.Length(); i++) { if (strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_DATABLOCK_ID) && strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_OFFSET)) { if (dictionary == NULL && esdFlag) ciffile->PrintF("%k\n", _items[i]._itemAttribute._name.Text()); else { if (dictionary != NULL) aliasName = _items[i].GetItemAliasName(dictionary, version); if (aliasName == NULL){ for (j=0; j< _items[i]._relatedItems.Length(); j++) if (_items[i]._relatedItems[j].GetItemIndex() != -1 && !CompareNoCase(_items[i]._relatedItems[j].GetFunctionCode()->Text(), CIF_RELATED_ITEM_FUNCTION_ASSOCIATED_VALUE)) break; if (j != _items[i]._relatedItems.Length()) continue; else if (j == _items[i]._relatedItems.Length()) { if (dictionary != NULL) { message.Clear(); message += "No alias name found for item \'"; message += _items[i]._itemAttribute._name; message += "\'"; datablock->ErrorMessage(CIF_WARNING, -1, message.Text()); continue; } else ciffile->PrintF("%k\n", _items[i]._itemAttribute._name.Text()); } } else ciffile->PrintF("%k\n", aliasName->Text()); } if (nvalues < _items[i].CountItemValue()) nvalues = _items[i].CountItemValue(); } } for (k=0; k< nvalues; k++) { multipleline = FALSE; for (i=0; i< _items.Length(); i++) { if (strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_DATABLOCK_ID) && strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_OFFSET)) { if (!esdFlag || dictionary ) { if (dictionary != NULL) aliasName = _items[i].GetItemAliasName(dictionary, version); if (aliasName == NULL){ for (j=0; j< _items[i]._relatedItems.Length(); j++) if (_items[i]._relatedItems[j].GetItemIndex() != -1 && !CompareNoCase(_items[i]._relatedItems[j].GetFunctionCode()->Text(), CIF_RELATED_ITEM_FUNCTION_ASSOCIATED_VALUE)) break; if (j != _items[i]._relatedItems.Length()) continue; } ret1 = CIF_DATA_IS_NULL; for (j=0; j<_items[i]._relatedItems.Length(); j++) { if (_items[i]._relatedItems[j].GetItemIndex() != -1 && !CompareNoCase(_items[i]._relatedItems[j].GetFunctionCode()->Text(), CIF_RELATED_ITEM_FUNCTION_ASSOCIATED_ESD)) { ret1 = _items[_items[i]._relatedItems[j].GetItemIndex()].GetItemValue(k, &tmpdata1); break; } } } if (k < _items[i].CountItemValue()) ret = _items[i].GetItemValue(k, &tmpdata); else ret = CIF_DATA_IS_NULL; if (ret != CIF_DATA_IS_VALID) multipleline = FALSE; if (ret == CIF_DATA_IS_NULL) ciffile->PrintF(" %c", CIF_DATA_NULL_CHARACTER); else if (ret == CIF_DATA_NOT_APPROPRIATE) ciffile->PrintF(" %c", CIF_DATA_NOT_APPROPRIATE_CHARACTER); else { if (ret == CIF_DATA_IS_VALID) { if (_items[i]._itemAttribute._dataType == CIF_INTEGER_VALUE) ciffile->PrintF("%d", tmpdata->_data._intVal); else if (_items[i]._itemAttribute._dataType == CIF_DOUBLE_VALUE) ciffile->PrintF("%lf", tmpdata->_data._dblVal); else ciffile->PrintStrval(tmpdata->_buf, &multipleline); } else ciffile->PrintF(" %c", CIF_DATA_NULL_CHARACTER); } if ( ret1 == CIF_DATA_IS_VALID && (tmpdata1->_dataType == CIF_INTEGER_VALUE || tmpdata1->_dataType == CIF_DOUBLE_VALUE )) { ciffile->PrintF("%c", '('); if (tmpdata1->_dataType == CIF_INTEGER_VALUE) ciffile->PrintF("%d", tmpdata1->_data._intVal); else ciffile->PrintF("%lf", tmpdata1->_data._dblVal); ciffile->PrintF("%c", ')'); } if (ret == CIF_DATA_IS_NULL || ret == CIF_DATA_NOT_APPROPRIATE|| tmpdata->_dataType == CIF_INTEGER_VALUE || tmpdata->_dataType == CIF_DOUBLE_VALUE) ciffile->PrintF(" "); } } if (!multipleline) ciffile->PrintF("\n"); } } int CifCategory:: CheckDictionaryVersion(CifDataItem *tmpitem, CifDataBlock *datablock, const CifString *dicDatablockName, const int currLineNo) { int i; CifString message; if (tmpitem->_alias != NULL) { for (i=0; i< _items.Length(); i++) if (strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_DATABLOCK_ID) && strcmp(_items[i]._keyword.Text(), CIF_DDL_ITEM_OFFSET)) { if (_items[i]._alias == NULL || !strcmp(tmpitem->_alias->GetDictionary()->Text(),"") || !strcmp(tmpitem->_alias->GetDictionaryVersion()->Text(),"") || CompareNoCase(tmpitem->_alias->GetDictionary()->Text(), _items[i]._alias->GetDictionary()->Text()) || CompareNoCase(tmpitem->_alias->GetDictionaryVersion()->Text(), _items[i]._alias->GetDictionaryVersion()->Text())) break; } } else for (i=0; i< _items.Length(); i++) if (_items[i]._alias != NULL) break; if (i != _items.Length()) { message.Clear(); message += "Item name \'"; if (tmpitem->_alias != NULL) message += tmpitem->_alias->GetAliasName()->Text(); else message += tmpitem->_itemAttribute._name.Text(); message += "\' exists in different dictionary \'"; if (tmpitem->_alias != NULL) { message += tmpitem->_alias->GetDictionary()->Text(); message += "\'("; message += tmpitem->_alias->GetDictionaryVersion()->Text(); message += ") "; } else { message += dicDatablockName->Text(); message += "\'"; } message += " from item \'"; if (_items[i]._alias == NULL) message += _items[i]._itemAttribute._name.Text(); else message += _items[i]._alias->GetAliasName()->Text(); message += "\' dictionary \'"; if (_items[i]._alias != NULL) { message += _items[i]._alias->GetDictionary()->Text(); message += "\'("; message += _items[i]._alias->GetDictionaryVersion()->Text(); message += ")"; } else { message += dicDatablockName->Text(); message += "\'"; } datablock->ErrorMessage(CIF_WARNING, currLineNo, message.Text()); return FALSE; } return TRUE; }