// Return true if the given column has no gaps and all
// its residues are in the same biochemical group.
bool MSAColIsConservative(const MSA &msa, unsigned uColIndex)
{
extern unsigned ResidueGroup[];
const unsigned uSeqCount = msa.GetColCount();
if (0 == uSeqCount)
Quit("MSAColIsConservative: empty alignment");
if (msa.IsGap(0, uColIndex))
return false;
unsigned uLetter = msa.GetLetterEx(0, uColIndex);
// cppcheck-suppress uninitvar
const unsigned uGroup = ResidueGroup[uLetter];
for (unsigned uSeqIndex = 1; uSeqIndex < uSeqCount; ++uSeqIndex)
{
if (msa.IsGap(uSeqIndex, uColIndex))
return false;
uLetter = msa.GetLetter(uSeqIndex, uColIndex);
if (ResidueGroup[uLetter] != uGroup)
return false;
}
return true;
}
// Objective score defined as the sum of profile-sequence
// scores for each sequence in the alignment. The profile
// is computed from the entire alignment, so this includes
// the score of each sequence against itself. This is to
// avoid recomputing the profile each time, so we reduce
// complexity but introduce a questionable approximation.
// The goal is to see if we can exploit the apparent
// improvement in performance of log-expectation score
// over the usual sum-of-pairs by optimizing this
// objective score in the iterative refinement stage.
SCORE ObjScorePS(const MSA &msa, SCORE MatchScore[])
{
if (g_PPScore != PPSCORE_LE)
Quit("FastScoreMSA_LASimple: LA");
const unsigned uSeqCount = msa.GetSeqCount();
const unsigned uColCount = msa.GetColCount();
const ProfPos *Prof = ProfileFromMSA(msa);
if (0 != MatchScore)
for (unsigned uColIndex = 0; uColIndex < uColCount; ++uColIndex)
MatchScore[uColIndex] = 0;
SCORE scoreTotal = 0;
for (unsigned uSeqIndex = 0; uSeqIndex < uSeqCount; ++uSeqIndex)
{
const WEIGHT weightSeq = msa.GetSeqWeight(uSeqIndex);
SCORE scoreSeq = 0;
for (unsigned uColIndex = 0; uColIndex < uColCount; ++uColIndex)
{
const ProfPos &PP = Prof[uColIndex];
if (msa.IsGap(uSeqIndex, uColIndex))
{
bool bOpen = (0 == uColIndex ||
!msa.IsGap(uSeqIndex, uColIndex - 1));
bool bClose = (uColCount - 1 == uColIndex ||
!msa.IsGap(uSeqIndex, uColIndex + 1));
if (bOpen)
scoreSeq += PP.m_scoreGapOpen;
if (bClose)
scoreSeq += PP.m_scoreGapClose;
//if (!bOpen && !bClose)
// scoreSeq += PP.m_scoreGapExtend;
}
else if (msa.IsWildcard(uSeqIndex, uColIndex))
continue;
else
{
unsigned uLetter = msa.GetLetter(uSeqIndex, uColIndex);
const SCORE scoreMatch = PP.m_AAScores[uLetter];
if (0 != MatchScore)
MatchScore[uColIndex] += weightSeq*scoreMatch;
scoreSeq += scoreMatch;
}
}
scoreTotal += weightSeq*scoreSeq;
}
delete[] Prof;
return scoreTotal;
}
static SCORE ScoreSeqPair(const MSA &msa1, unsigned uSeqIndex1,
const MSA &msa2, unsigned uSeqIndex2, SCORE *ptrLetters, SCORE *ptrGaps)
{
g_ptrMSA1.get() = &msa1;
g_ptrMSA2.get() = &msa2;
g_uSeqIndex1.get() = uSeqIndex1;
g_uSeqIndex2.get() = uSeqIndex2;
const unsigned uColCount = msa1.GetColCount();
const unsigned uColCount2 = msa2.GetColCount();
if (uColCount != uColCount2)
Quit("ScoreSeqPair, different lengths");
#if TRACE
Log("ScoreSeqPair\n");
Log("%16.16s ", msa1.GetSeqName(uSeqIndex1));
for (unsigned i = 0; i < uColCount; ++i)
Log("%c", msa1.GetChar(uSeqIndex1, i));
Log("\n");
Log("%16.16s ", msa2.GetSeqName(uSeqIndex2));
for (unsigned i = 0; i < uColCount; ++i)
Log("%c", msa1.GetChar(uSeqIndex2, i));
Log("\n");
#endif
SCORE scoreTotal = 0;
// Substitution scores
unsigned uFirstLetter1 = uInsane;
unsigned uFirstLetter2 = uInsane;
unsigned uLastLetter1 = uInsane;
unsigned uLastLetter2 = uInsane;
for (unsigned uColIndex = 0; uColIndex < uColCount; ++uColIndex)
{
bool bGap1 = msa1.IsGap(uSeqIndex1, uColIndex);
bool bGap2 = msa2.IsGap(uSeqIndex2, uColIndex);
bool bWildcard1 = msa1.IsWildcard(uSeqIndex1, uColIndex);
bool bWildcard2 = msa2.IsWildcard(uSeqIndex2, uColIndex);
if (!bGap1)
{
if (uInsane == uFirstLetter1)
uFirstLetter1 = uColIndex;
uLastLetter1 = uColIndex;
}
if (!bGap2)
{
if (uInsane == uFirstLetter2)
uFirstLetter2 = uColIndex;
uLastLetter2 = uColIndex;
}
if (bGap1 || bGap2 || bWildcard1 || bWildcard2)
continue;
unsigned uLetter1 = msa1.GetLetter(uSeqIndex1, uColIndex);
unsigned uLetter2 = msa2.GetLetter(uSeqIndex2, uColIndex);
SCORE scoreMatch = (*g_ptrScoreMatrix.get())[uLetter1][uLetter2];
scoreTotal += scoreMatch;
#if TRACE
Log("%c <-> %c = %7.1f %10.1f\n",
msa1.GetChar(uSeqIndex1, uColIndex),
msa2.GetChar(uSeqIndex2, uColIndex),
scoreMatch,
scoreTotal);
#endif
}
*ptrLetters = scoreTotal;
// Gap penalties
unsigned uGapLength = uInsane;
unsigned uGapStartCol = uInsane;
bool bGapping1 = false;
bool bGapping2 = false;
for (unsigned uColIndex = 0; uColIndex < uColCount; ++uColIndex)
{
bool bGap1 = msa1.IsGap(uSeqIndex1, uColIndex);
bool bGap2 = msa2.IsGap(uSeqIndex2, uColIndex);
if (bGap1 && bGap2)
continue;
if (bGapping1)
{
if (bGap1)
++uGapLength;
else
{
bGapping1 = false;
bool bNTerm = (uFirstLetter2 == uGapStartCol);
bool bCTerm = (uLastLetter2 + 1 == uColIndex);
SCORE scoreGap = GapPenalty(uGapLength, bNTerm || bCTerm);
scoreTotal += scoreGap;
#if TRACE
LogGap(uGapStartCol, uColIndex - 1, uGapLength, bNTerm, bCTerm);
Log("GAP %7.1f %10.1f\n",
scoreGap,
scoreTotal);
#endif
}
continue;
}
else
{
if (bGap1)
{
uGapStartCol = uColIndex;
bGapping1 = true;
uGapLength = 1;
continue;
}
}
if (bGapping2)
{
if (bGap2)
++uGapLength;
else
{
bGapping2 = false;
bool bNTerm = (uFirstLetter1 == uGapStartCol);
bool bCTerm = (uLastLetter1 + 1 == uColIndex);
SCORE scoreGap = GapPenalty(uGapLength, bNTerm || bCTerm);
scoreTotal += scoreGap;
#if TRACE
LogGap(uGapStartCol, uColIndex - 1, uGapLength, bNTerm, bCTerm);
Log("GAP %7.1f %10.1f\n",
scoreGap,
scoreTotal);
#endif
}
}
else
{
if (bGap2)
{
uGapStartCol = uColIndex;
bGapping2 = true;
uGapLength = 1;
}
}
}
if (bGapping1 || bGapping2)
{
SCORE scoreGap = GapPenalty(uGapLength, true);
scoreTotal += scoreGap;
#if TRACE
LogGap(uGapStartCol, uColCount - 1, uGapLength, false, true);
Log("GAP %7.1f %10.1f\n",
scoreGap,
scoreTotal);
#endif
}
*ptrGaps = scoreTotal - *ptrLetters;
return scoreTotal;
}
