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/*
* BioJava development code
*
* This code may be freely distributed and modified under the
* terms of the GNU Lesser General Public Licence. This should
* be distributed with the code. If you do not have a copy,
* see:
*
* http://www.gnu.org/copyleft/lesser.html
*
* Copyright for this code is held jointly by the individual
* authors. These should be listed in @author doc comments.
*
* For more information on the BioJava project and its aims,
* or to join the biojava-l mailing list, visit the home page
* at:
*
* http://www.biojava.org/
*
* Created on 2012-11-20
*
*/
package org.biojava.bio.structure;
import java.util.ArrayList;
import java.util.Iterator;
import java.util.List;
import java.util.Map;
import java.util.NoSuchElementException;
import java.util.regex.Matcher;
import java.util.regex.Pattern;
/**
* A chain, a start residue, and an end residue. May also store a length value. Because of insertion codes, this length
* is not necessarily {@code end - start}.
*
* @author dmyerstu
* @see ResidueNumber
*/
public class ResidueRange {
private final String chain;
private final ResidueNumber end;
private final Integer length;
private final ResidueNumber start;
public static final String RANGE_REGEX = "^([a-zA-Z])+[_:](?:(-?\\d+[a-zA-Z]?)-(-?\\d+[a-zA-Z]?))?$";
/**
* Calculates the combined number of residues of the ResidueRanges in {@code rrs},
* <em>given that each ResidueRange has a length calculated</em>. The value, if calculated,
* <em>will include any alignment gaps</em>.
*
* @param rrs
* A list of ResidueRanges
* @return The combined length
* @throws IllegalArgumentException
* If the {@link #getLength() length} of one or more ResidueRange is null
* @see #getLength()
*/
public static int calcLength(List<ResidueRange> rrs) {
int l = 0;
for (ResidueRange rr : rrs) {
if (rr.getLength() == null) throw new IllegalArgumentException(
"At least one ResidueRange does not have a length.");
l += rr.getLength();
}
return l;
}
/**
* @param s
* A string of the form chain_start-end or chain.start-end. For example: <code>A.5-100</code> or <code>A_5-100</code>.
* @return The unique ResidueRange corresponding to {@code s}
*/
public static ResidueRange parse(String s) {
ResidueNumber start = null, end = null;
String chain = null;
Matcher matcher = match(s);
if (matcher.matches()) {
try {
chain = matcher.group(1);
if (matcher.group(2) != null) {
start = ResidueNumber.fromString(matcher.group(2));
end = ResidueNumber.fromString(matcher.group(3));
start.setChainId(chain);
end.setChainId(chain);
}
} catch (IllegalStateException e) {
throw new IllegalArgumentException("Range " + s + " was not valid", e);
}
}
return new ResidueRange(chain, start, end, null);
}
/**
* @param s
* A string of the form chain_start-end. For example: <code>A.5-100</code>.
* @return The unique ResidueRange corresponding to {@code s}.
*/
public static ResidueRange parse(String s, AtomPositionMap map) {
ResidueRange rr = parse(s);
if (rr.getStart() == null) { // whole chain
String chain = rr.getChainId();
if (map == null) return rr; // we can't get the first and last
rr = new ResidueRange(chain, map.getFirst(chain), map.getLast(chain), null);
}
if (map == null) return rr; // we can't calculate the length
int length = map.calcLength(rr.getStart(), rr.getEnd());
return new ResidueRange(rr.getChainId(), rr.getStart(), rr.getEnd(), length);
}
/**
* @param s
* A string of the form chain_start-end,chain_start-end, ... For example:
* <code>A.5-100,R_110-190,Z_200-250</code>.
* @return The unique ResidueRange corresponding to {@code s}.
*/
public static List<ResidueRange> parseMultiple(String s) {
String[] parts = s.split(",");
List<ResidueRange> list = new ArrayList<ResidueRange>(parts.length);
for (String part : parts) {
list.add(parse(part));
}
return list;
}
/**
* @param s
* A string of the form chain_start-end,chain_start-end, ... For example:
* <code>A.5-100,R_110-190,Z_200-250</code>.
* @return The unique ResidueRange corresponding to {@code s}.
*/
public static List<ResidueRange> parseMultiple(String s, AtomPositionMap map) {
String[] parts = s.split(",");
List<ResidueRange> list = new ArrayList<ResidueRange>(parts.length);
for (String part : parts) {
list.add(parse(part, map));
}
return list;
}
public ResidueRange(char chain, ResidueNumber start, ResidueNumber end, Integer length) {
this(String.valueOf(chain), start, end, length);
}
public ResidueRange(String chain, String start, String end) {
this(chain, start, end, null);
}
public ResidueRange(String chain, String start, String end, Integer length) {
this.chain = chain;
this.start = ResidueNumber.fromString(start);
this.start.setChainId(chain);
this.end = ResidueNumber.fromString(end);
this.end.setChainId(chain);
this.length = length;
}
public ResidueRange(String chain, ResidueNumber start, ResidueNumber end, Integer length) {
this.chain = chain;
this.start = start;
this.end = end;
this.length = length;
}
@Override
public boolean equals(Object obj) {
if (this == obj) return true;
if (obj == null) return false;
if (getClass() != obj.getClass()) return false;
ResidueRange other = (ResidueRange) obj;
if (chain == null) {
if (other.chain != null) return false;
} else if (!chain.equals(other.chain)) return false;
if (end == null) {
if (other.end != null) return false;
} else if (!end.equals(other.end)) return false;
if (start == null) {
if (other.start != null) return false;
} else if (!start.equals(other.start)) return false;
return true;
}
/**
* Returns the chain Id as a char.
* @deprecated Use {@link #getChainId()} instead, which does not require that chain Ids have a length of 1
* @throws IllegalArgumentException If the chain Id contains more than 1 character
*/
@Deprecated
public char getChain() {
if (chain.length() > 1) throw new IllegalArgumentException("Can't return full chain Id " + chain);
return chain.charAt(0);
}
public String getChainId() {
return chain;
}
public ResidueNumber getEnd() {
return end;
}
/**
* @return The number of residues in this ResidueRange, including any alignment gaps. This value will be null if and
* only if this ResidueRange was created with a null length.
*/
public Integer getLength() {
return length;
}
public ResidueNumber getStart() {
return start;
}
@Override
public int hashCode() {
final int prime = 31;
int result = 1;
result = prime * result + (chain == null ? 0 : chain.hashCode());
result = prime * result + (end == null ? 0 : end.hashCode());
result = prime * result + (start == null ? 0 : start.hashCode());
return result;
}
@Override
public String toString() {
return chain + "_" + start + "-" + end;
}
/**
* @return True if and only if {@code residueNumber} is within this ResidueRange
*/
public boolean contains(ResidueNumber residueNumber, AtomPositionMap map) {
if (residueNumber == null) throw new IllegalArgumentException("Can't find a null ResidueNumber");
if (map == null) throw new IllegalArgumentException("The AtomPositionMap must be non-null");
if (start == null || end == null) throw new IllegalArgumentException("The bounds of this ResidueNumber aren't known");
Integer pos = map.getPosition(residueNumber);
if (pos == null) throw new IllegalArgumentException("Couldn't find residue " + residueNumber.printFull());
Integer startPos = map.getPosition(start);
if (startPos == null) throw new IllegalArgumentException("Couldn't find the start position");
Integer endPos = map.getPosition(end);
if (endPos == null) throw new IllegalArgumentException("Couldn't find the end position");
return pos >= startPos && pos <= endPos;
}
/**
* Returns the ResidueNumber that is at position {@code positionInRange} in <em>this</em> ResidueRange.
* @return The ResidueNumber, or false if it does not exist or is not within this ResidueRange
*/
public ResidueNumber getResidue(int positionInRange, AtomPositionMap map) {
if (map == null) throw new IllegalArgumentException("The AtomPositionMap must be non-null");
int i = 0;
for (Map.Entry<ResidueNumber, Integer> entry : map.getNavMap().entrySet()) {
if (i == positionInRange) return entry.getKey();
if (contains(entry.getKey(), map)) {
i++;
}
}
return null;
}
/**
* Returns a new Iterator over every {@link ResidueNumber} in this ResidueRange.
* Stores the contents of {@code map} until the iterator is finished, so calling code should set the iterator to {@code null} if it did not finish.
*/
public Iterator<ResidueNumber> iterator(final AtomPositionMap map) {
// get the length without the side effect of setting it
int theLength = 0;
if (length == null) {
theLength = map.calcLength(start, end);
} else {
theLength = this.length;
}
final int length = theLength;
return new Iterator<ResidueNumber>() {
private ResidueNumber[] residueNumbers = new ResidueNumber[map.getNavMap().size()];
private int i = -1;
@Override
public boolean hasNext() {
return i < length;
}
@Override
public ResidueNumber next() {
if (i == -1) {
residueNumbers = new ResidueNumber[map.getNavMap().size()];
int j = 0;
for (Map.Entry<ResidueNumber,Integer> entry : map.getNavMap().entrySet()) {
residueNumbers[j] = entry.getKey();
if (contains(entry.getKey(), map)) {
j++;
}
}
}
i++;
ResidueNumber rn = residueNumbers[i];
// let's assume we're not going to use this anymore
// destroy array to free memory
// we can always reconstruct
if (i > length) {
residueNumbers = null;
i = -1;
}
return rn;
}
@Override
public void remove() {
// do nothing since ResidueRange is not modifiable
}
};
}
/**
* Returns a new Iterator over every {@link ResidueNumber} in the list of ResidueRanges.
* Stores the contents of {@code map} until the iterator is finished, so calling code should set the iterator to {@code null} if it did not finish.
*/
public static Iterator<ResidueNumber> multiIterator(final AtomPositionMap map, final ResidueRange... rrs) {
return new Iterator<ResidueNumber>() {
private int r = 0;
private Iterator<ResidueNumber> internal;
@Override
public boolean hasNext() {
if (r == rrs.length - 1) {
init();
return internal.hasNext();
}
return true;
}
private void init() {
if (internal == null) {
internal = rrs[r].iterator(map);
}
}
@Override
public ResidueNumber next() {
if (rrs.length == 0) throw new NoSuchElementException();
init();
if (!hasNext()) throw new NoSuchElementException();
if (!internal.hasNext()) {
r++;
internal = rrs[r].iterator(map);
}
return internal.next();
}
@Override
public void remove() {
// do nothing since ResidueRange is not modifiable
}
};
}
/**
* Returns a new Iterator over every {@link ResidueNumber} in the list of ResidueRanges.
* Stores the contents of {@code map} until the iterator is finished, so calling code should set the iterator to {@code null} if it did not finish.
*/
public static Iterator<ResidueNumber> multiIterator(AtomPositionMap map, List<ResidueRange> rrs) {
ResidueRange[] ranges = new ResidueRange[rrs.size()];
for (int i = 0; i < rrs.size(); i++) {
ranges[i] = rrs.get(i);
}
return multiIterator(map, ranges);
}
public static List<ResidueRange> parseMultiple(List<String> ranges) {
return parseMultiple(ranges, null);
}
public static List<ResidueRange> parseMultiple(List<String> ranges, AtomPositionMap map) {
List<ResidueRange> rrs = new ArrayList<ResidueRange>(ranges.size());
for (String range : ranges) {
ResidueRange rr = ResidueRange.parse(range, map);
if (rr != null) rrs.add(rr);
}
return rrs;
}
public static List<String> toStrings(List<ResidueRange> ranges) {
List<String> list = new ArrayList<String>(ranges.size());
for (ResidueRange range : ranges) {
list.add(range.toString());
}
return list;
}
public static String toString(List<ResidueRange> ranges) {
StringBuilder sb = new StringBuilder();
for (int i = 0; i < ranges.size(); i++) {
sb.append(ranges.get(i));
if (i < ranges.size() - 1) sb.append(",");
}
return sb.toString();
}
/**
* Matches the string with a regex pattern that matches all recognizable range formats.
* @param s A string to match against
* @return A Matcher run against {@code s}; contains 1 or 3 groups: {@code matcher.group(1)} is the chain Id, and optionally {@code matcher.group(2)} and {@code matcher.group(3)} are the start and end residues, respectively.
*/
public static Matcher match(String s) {
Pattern pattern = Pattern.compile(RANGE_REGEX);
Matcher matcher = pattern.matcher(s);
matcher.find();
return matcher;
}
/**
* Determines whether a String is of a recognizable range format
*/
public static boolean looksLikeRange(String s) {
return match(s).matches();
}
}
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