/*
* Jalview - A Sequence Alignment Editor and Viewer (Version 2.8)
* Copyright (C) 2012 J Procter, AM Waterhouse, LM Lui, J Engelhardt, G Barton, M Clamp, S Searle
*
* This file is part of Jalview.
*
* Jalview is free software: you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
*
* Jalview is distributed in the hope that it will be useful, but
* WITHOUT ANY WARRANTY; without even the implied warranty
* of MERCHANTABILITY or FITNESS FOR A PARTICULAR
* PURPOSE. See the GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License along with Jalview. If not, see .
*/
package jalview.analysis;
import java.util.*;
import jalview.util.Format;
import jalview.datamodel.*;
/**
* Takes in a vector or array of sequences and column start and column end and
* returns a new Hashtable[] of size maxSeqLength, if Hashtable not supplied.
* This class is used extensively in calculating alignment colourschemes that
* depend on the amount of conservation in each alignment column.
*
* @author $author$
* @version $Revision$
*/
public class StructureFrequency
{
// No need to store 1000s of strings which are not
// visible to the user.
public static final String MAXCOUNT = "C";
public static final String MAXRESIDUE = "R";
public static final String PID_GAPS = "G";
public static final String PID_NOGAPS = "N";
public static final String PROFILE = "P";
public static final String PAIRPROFILE = "B";
/**
* Returns the 3' position of a base pair
*
* @param pairs
* Secondary structure annotation
* @param indice
* 5' position of a base pair
* @return 3' position of a base pair
*/
public static int findPair(SequenceFeature[] pairs, int indice)
{
for (int i = 0; i < pairs.length; i++)
{
if (pairs[i].getBegin() == indice)
{
return pairs[i].getEnd();
}
}
return -1;
}
/**
* Method to calculate a 'base pair consensus row', very similar to nucleotide
* consensus but takes into account a given structure
*
* @param sequences
* @param start
* @param end
* @param result
* @param profile
* @param rnaStruc
*/
public static final void calculate(SequenceI[] sequences, int start,
int end, Hashtable[] result, boolean profile,
AlignmentAnnotation rnaStruc)
{
Hashtable residueHash;
String maxResidue;
char[] struc = rnaStruc.getRNAStruc().toCharArray();
SequenceFeature[] rna = rnaStruc._rnasecstr;
char c, s, cEnd;
int count = 0, nonGap = 0, i, bpEnd = -1, j, jSize = sequences.length;
int[] values;
int[][] pairs;
float percentage;
boolean wooble = true;
for (i = start; i < end; i++) // foreach column
{
residueHash = new Hashtable();
maxResidue = "-";
values = new int[255];
pairs = new int[255][255];
bpEnd = -1;
// System.out.println("s="+struc[i]);
if (i < struc.length)
{
s = struc[i];
}
else
{
s = '-';
}
if (s == '.' || s == ' ')
{
s = '-';
}
if (s != '(' && s != '[')
{
if (s == '-')
{
values['-']++;
}
}
else
{
bpEnd = findPair(rna, i);
if (bpEnd > -1)
{
for (j = 0; j < jSize; j++) // foreach row
{
if (sequences[j] == null)
{
System.err
.println("WARNING: Consensus skipping null sequence - possible race condition.");
continue;
}
c = sequences[j].getCharAt(i);
// System.out.println("c="+c);
// standard representation for gaps in sequence and structure
if (c == '.' || c == ' ')
{
c = '-';
}
if (c == '-')
{
values['-']++;
continue;
}
cEnd = sequences[j].getCharAt(bpEnd);
// System.out.println("pairs ="+c+","+cEnd);
if (checkBpType(c, cEnd) == true)
{
values['(']++; // H means it's a helix (structured)
maxResidue = "(";
wooble = true;
// System.out.println("It's a pair wc");
}
if (checkBpType(c, cEnd) == false)
{
wooble = false;
values['[']++; // H means it's a helix (structured)
maxResidue = "[";
}
pairs[c][cEnd]++;
}
}
// nonGap++;
}
// UPDATE this for new values
if (profile)
{
residueHash.put(PROFILE, new int[][]
{ values, new int[]
{ jSize, (jSize - values['-']) } });
residueHash.put(PAIRPROFILE, pairs);
}
if (wooble == true)
{
count = values['('];
}
if (wooble == false)
{
count = values['['];
}
residueHash.put(MAXCOUNT, new Integer(count));
residueHash.put(MAXRESIDUE, maxResidue);
percentage = ((float) count * 100) / jSize;
residueHash.put(PID_GAPS, new Float(percentage));
// percentage = ((float) count * 100) / (float) nongap;
// residueHash.put(PID_NOGAPS, new Float(percentage));
if (result[i] == null)
{
result[i] = residueHash;
}
if (bpEnd > 0)
{
values[')'] = values['('];
values[']'] = values['['];
values['('] = 0;
values['['] = 0;
residueHash = new Hashtable();
if (wooble == true)
{
// System.out.println(maxResidue+","+wooble);
maxResidue = ")";
}
if (wooble == false)
{
// System.out.println(maxResidue+","+wooble);
maxResidue = "]";
}
if (profile)
{
residueHash.put(PROFILE, new int[][]
{ values, new int[]
{ jSize, (jSize - values['-']) } });
residueHash.put(PAIRPROFILE, pairs);
}
residueHash.put(MAXCOUNT, new Integer(count));
residueHash.put(MAXRESIDUE, maxResidue);
percentage = ((float) count * 100) / jSize;
residueHash.put(PID_GAPS, new Float(percentage));
result[bpEnd] = residueHash;
}
}
}
/**
* Method to check if a base-pair is a canonical or a wobble bp
*
* @param up
* 5' base
* @param down
* 3' base
* @return True if it is a canonical/wobble bp
*/
public static boolean checkBpType(char up, char down)
{
if (up > 'Z')
{
up -= 32;
}
if (down > 'Z')
{
down -= 32;
}
switch (up)
{
case 'A':
switch (down)
{
case 'T':
return true;
case 'U':
return true;
}
break;
case 'C':
switch (down)
{
case 'G':
return true;
}
break;
case 'T':
switch (down)
{
case 'A':
return true;
case 'G':
return true;
}
break;
case 'G':
switch (down)
{
case 'C':
return true;
case 'T':
return true;
case 'U':
return true;
}
break;
case 'U':
switch (down)
{
case 'A':
return true;
case 'G':
return true;
}
break;
}
return false;
}
/**
* Compute all or part of the annotation row from the given consensus
* hashtable
*
* @param consensus
* - pre-allocated annotation row
* @param hconsensus
* @param iStart
* @param width
* @param ignoreGapsInConsensusCalculation
* @param includeAllConsSymbols
*/
public static void completeConsensus(AlignmentAnnotation consensus,
Hashtable[] hconsensus, int iStart, int width,
boolean ignoreGapsInConsensusCalculation,
boolean includeAllConsSymbols, long nseq)
{
float tval, value;
if (consensus == null || consensus.annotations == null
|| consensus.annotations.length < width)
{
// called with a bad alignment annotation row - wait for it to be
// initialised properly
return;
}
String fmtstr="%3.1f";
int precision=2;
while (nseq>100) {
precision++;
nseq/=10;
}
if (precision>2)
{
fmtstr = "%"+(2+precision)+"."+precision+"f";
}
Format fmt = new Format(fmtstr);
for (int i = iStart; i < width; i++)
{
Hashtable hci;
if (i >= hconsensus.length || ((hci = hconsensus[i]) == null))
{
// happens if sequences calculated over were shorter than alignment
// width
consensus.annotations[i] = null;
continue;
}
value = 0;
Float fv;
if (ignoreGapsInConsensusCalculation)
{
fv = (Float) hci.get(StructureFrequency.PID_NOGAPS);
}
else
{
fv = (Float) hci.get(StructureFrequency.PID_GAPS);
}
if (fv == null)
{
consensus.annotations[i] = null;
// data has changed below us .. give up and
continue;
}
value = fv.floatValue();
String maxRes = hci.get(StructureFrequency.MAXRESIDUE).toString();
String mouseOver = hci.get(StructureFrequency.MAXRESIDUE) + " ";
if (maxRes.length() > 1)
{
mouseOver = "[" + maxRes + "] ";
maxRes = "+";
}
int[][] profile = (int[][]) hci.get(StructureFrequency.PROFILE);
int[][] pairs = (int[][]) hci.get(StructureFrequency.PAIRPROFILE);
if (pairs != null && includeAllConsSymbols) // Just responsible for the
// tooltip
// TODO Update tooltips for Structure row
{
mouseOver = "";
/*
* TODO It's not sure what is the purpose of the alphabet and wheter it
* is useful for structure?
*
* if (alphabet != null) { for (int c = 0; c < alphabet.length; c++) {
* tval = ((float) profile[0][alphabet[c]]) 100f / (float)
* profile[1][ignoreGapsInConsensusCalculation ? 1 : 0]; mouseOver +=
* ((c == 0) ? "" : "; ") + alphabet[c] + " " + ((int) tval) + "%"; } }
* else {
*/
Object[] ca = new Object[625];
float[] vl = new float[625];
int x = 0;
for (int c = 65; c < 90; c++)
{
for (int d = 65; d < 90; d++)
{
ca[x] = new int[]
{ c, d };
vl[x] = pairs[c][d];
x++;
}
}
jalview.util.QuickSort.sort(vl, ca);
int p = 0;
for (int c = 624; c > 0; c--)
{
if (vl[c] > 0)
{
tval = (vl[c] * 100f / profile[1][ignoreGapsInConsensusCalculation ? 1
: 0]);
mouseOver += ((p == 0) ? "" : "; ") + (char) ((int[]) ca[c])[0]
+ (char) ((int[]) ca[c])[1] + " " + fmt.form(tval) + "%";
p++;
}
}
// }
}
else
{
mouseOver += (fmt.form(value) + "%");
}
consensus.annotations[i] = new Annotation(maxRes, mouseOver, ' ',
value);
}
}
/**
* get the sorted base-pair profile for the given position of the consensus
*
* @param hconsensus
* @return profile of the given column
*/
public static int[] extractProfile(Hashtable hconsensus,
boolean ignoreGapsInConsensusCalculation)
{
int[] rtnval = new int[74]; // 2*(5*5)+2
int[][] profile = (int[][]) hconsensus.get(StructureFrequency.PROFILE);
int[][] pairs = (int[][]) hconsensus
.get(StructureFrequency.PAIRPROFILE);
if (profile == null)
return null;
// TODO fix the object length, also do it in completeConsensus
Object[] ca = new Object[625];
float[] vl = new float[625];
int x = 0;
for (int c = 65; c < 90; c++)
{
for (int d = 65; d < 90; d++)
{
ca[x] = new int[]
{ c, d };
vl[x] = pairs[c][d];
x++;
}
}
jalview.util.QuickSort.sort(vl, ca);
rtnval[0] = 2;
rtnval[1] = 0;
for (int c = 624; c > 0; c--)
{
if (vl[c] > 0)
{
rtnval[rtnval[0]++] = ((int[]) ca[c])[0];
rtnval[rtnval[0]++] = ((int[]) ca[c])[1];
rtnval[rtnval[0]] = (int) (vl[c] * 100f / profile[1][ignoreGapsInConsensusCalculation ? 1
: 0]);
rtnval[1] += rtnval[rtnval[0]++];
}
}
return rtnval;
}
public static void main(String args[])
{
// Short test to see if checkBpType works
ArrayList test = new ArrayList();
test.add("A");
test.add("c");
test.add("g");
test.add("T");
test.add("U");
for (String i : test)
{
for (String j : test)
{
System.out.println(i + "-" + j + ": "
+ StructureFrequency.checkBpType(i.charAt(0), j.charAt(0)));
}
}
}
}