Many resources are needed to download a project. Please understand that we have to compensate our server costs. Thank you in advance. Project price only 1 $
You can buy this project and download/modify it how often you want.
package org.rcsb.cif.schema.mm;
import org.rcsb.cif.model.*;
import org.rcsb.cif.schema.*;
import javax.annotation.Generated;
/**
* Data items in the CHEMICAL_FORMULA category would not, in
* general, be used in a macromolecular CIF. See instead the
* ENTITY data items.
*
* Data items in the CHEMICAL_FORMULA category specify the
* composition and chemical properties of the compound. The formula
* data items must agree with those that specify the density,
* unit-cell and Z values.
*
* The following rules apply to the construction of the data items
* _chemical_formula.analytical, _chemical_formula.structural and
* _chemical_formula.sum. For the data item
* _chemical_formula.moiety, the formula construction is broken up
* into residues or moieties, i.e. groups of atoms that form a
* molecular unit or molecular ion. The rules given below apply
* within each moiety but different requirements apply to the way
* that moieties are connected (see _chemical_formula.moiety).
*
* (1) Only recognized element symbols may be used.
*
* (2) Each element symbol is followed by a 'count' number. A count
* of '1' may be omitted.
*
* (3) A space or parenthesis must separate each cluster of (element
* symbol + count).
*
* (4) Where a group of elements is enclosed in parentheses, the
* multiplier for the group must follow the closing parenthesis.
* That is, all element and group multipliers are assumed to be
* printed as subscripted numbers. (An exception to this rule
* exists for _chemical_formula.moiety formulae where pre- and
* post-multipliers are permitted for molecular units.)
*
* (5) Unless the elements are ordered in a manner that corresponds
* to their chemical structure, as in
* _chemical_formula.structural, the order of the elements within
* any group or moiety should be: C, then H, then the other
* elements in alphabetical order of their symbol. This is the
* 'Hill' system used by Chemical Abstracts. This ordering is
* used in _chemical_formula.moiety and _chemical_formula.sum.
*/
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class ChemicalFormula extends DelegatingCategory {
public ChemicalFormula(Category delegate) {
super(delegate);
}
@Override
protected Column createDelegate(String columnName, Column column) {
switch (columnName) {
case "analytical":
return getAnalytical();
case "entry_id":
return getEntryId();
case "iupac":
return getIupac();
case "moiety":
return getMoiety();
case "structural":
return getStructural();
case "sum":
return getSum();
case "weight":
return getWeight();
case "weight_meas":
return getWeightMeas();
default:
return new DelegatingColumn(column);
}
}
/**
* Formula determined by standard chemical analysis including trace
* elements. See the CHEMICAL_FORMULA category description for
* rules for writing chemical formulae. Parentheses are used only
* for standard uncertainties (estimated standard deviations).
* @return StrColumn
*/
public StrColumn getAnalytical() {
return delegate.getColumn("analytical", DelegatingStrColumn::new);
}
/**
* This data item is a pointer to _entry.id in the ENTRY category.
* @return StrColumn
*/
public StrColumn getEntryId() {
return delegate.getColumn("entry_id", DelegatingStrColumn::new);
}
/**
* Formula expressed in conformance with IUPAC rules for inorganic
* and metal-organic compounds where these conflict with the rules
* for any other CHEMICAL_FORMULA entries. Typically used for
* formatting a formula in accordance with journal rules. This
* should appear in the data block in addition to the most
* appropriate of the other CHEMICAL_FORMULA data names.
*
* Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.
* Oxford: Blackwell Scientific Publications.
* @return StrColumn
*/
public StrColumn getIupac() {
return delegate.getColumn("iupac", DelegatingStrColumn::new);
}
/**
* Formula with each discrete bonded residue or ion shown as a
* separate moiety. See the CHEMICAL_FORMULA category description
* for rules for writing chemical formulae. In addition to the
* general formulae requirements, the following rules apply:
* (1) Moieties are separated by commas ','.
* (2) The order of elements within a moiety follows general rule
* (5) in the CHEMICAL_FORMULA category description.
* (3) Parentheses are not used within moieties but may surround
* a moiety. Parentheses may not be nested.
* (4) Charges should be placed at the end of the moiety. The
* charge '+' or '-' may be preceded by a numerical multiplier
* and should be separated from the last (element symbol +
* count) by a space. Pre- or post-multipliers may be used for
* individual moieties.
* @return StrColumn
*/
public StrColumn getMoiety() {
return delegate.getColumn("moiety", DelegatingStrColumn::new);
}
/**
* See the CHEMICAL_FORMULA category description for the rules for
* writing chemical formulae for inorganics, organometallics, metal
* complexes etc., in which bonded groups are preserved as
* discrete entities within parentheses, with post-multipliers as
* required. The order of the elements should give as much
* information as possible about the chemical structure.
* Parentheses may be used and nested as required. This formula
* should correspond to the structure as actually reported, i.e.
* trace elements not included in atom-type and atom-site data
* should not be included in this formula (see also
* _chemical_formula.analytical).
* @return StrColumn
*/
public StrColumn getStructural() {
return delegate.getColumn("structural", DelegatingStrColumn::new);
}
/**
* See the CHEMICAL_FORMULA category description for the rules
* for writing chemical formulae in which all discrete bonded
* residues and ions are summed over the constituent elements,
* following the ordering given in general rule (5) in the
* CHEMICAL_FORMULA category description. Parentheses are not
* normally used.
* @return StrColumn
*/
public StrColumn getSum() {
return delegate.getColumn("sum", DelegatingStrColumn::new);
}
/**
* Formula mass in daltons. This mass should correspond to the
* formulae given under _chemical_formula.structural,
* _chemical_formula.moiety or _chemical_formula.sum and,
* together with the Z value and cell parameters, should
* yield the density given as _exptl_crystal.density_diffrn.
* @return FloatColumn
*/
public FloatColumn getWeight() {
return delegate.getColumn("weight", DelegatingFloatColumn::new);
}
/**
* Formula mass in daltons measured by a non-diffraction experiment.
* @return FloatColumn
*/
public FloatColumn getWeightMeas() {
return delegate.getColumn("weight_meas", DelegatingFloatColumn::new);
}
}