#include "muscle.h" #include "profile.h" #include "pwpath.h" struct DP_MEMORY { unsigned uLength; SCORE *GapOpenA; SCORE *GapOpenB; SCORE *GapCloseA; SCORE *GapCloseB; SCORE *MPrev; SCORE *MCurr; SCORE *MWork; SCORE *DPrev; SCORE *DCurr; SCORE *DWork; SCORE **ScoreMxB; unsigned **SortOrderA; unsigned *uDeletePos; FCOUNT **FreqsA; int **TraceBack; }; static struct DP_MEMORY DPM; static void AllocDPMem(unsigned uLengthA, unsigned uLengthB) { // Max prefix length unsigned uLength = (uLengthA > uLengthB ? uLengthA : uLengthB) + 1; if (uLength < DPM.uLength) return; // Add 256 to allow for future expansion and // round up to next multiple of 32. uLength += 256; uLength += 32 - uLength%32; const unsigned uOldLength = DPM.uLength; if (uOldLength > 0) { for (unsigned i = 0; i < uOldLength; ++i) { delete[] DPM.TraceBack[i]; delete[] DPM.FreqsA[i]; delete[] DPM.SortOrderA[i]; } for (unsigned n = 0; n < 20; ++n) delete[] DPM.ScoreMxB[n]; delete[] DPM.MPrev; delete[] DPM.MCurr; delete[] DPM.MWork; delete[] DPM.DPrev; delete[] DPM.DCurr; delete[] DPM.DWork; delete[] DPM.uDeletePos; delete[] DPM.GapOpenA; delete[] DPM.GapOpenB; delete[] DPM.GapCloseA; delete[] DPM.GapCloseB; delete[] DPM.SortOrderA; delete[] DPM.FreqsA; delete[] DPM.ScoreMxB; delete[] DPM.TraceBack; } DPM.uLength = uLength; DPM.GapOpenA = new SCORE[uLength]; DPM.GapOpenB = new SCORE[uLength]; DPM.GapCloseA = new SCORE[uLength]; DPM.GapCloseB = new SCORE[uLength]; DPM.SortOrderA = new unsigned*[uLength]; DPM.FreqsA = new FCOUNT*[uLength]; DPM.ScoreMxB = new SCORE*[20]; DPM.MPrev = new SCORE[uLength]; DPM.MCurr = new SCORE[uLength]; DPM.MWork = new SCORE[uLength]; DPM.DPrev = new SCORE[uLength]; DPM.DCurr = new SCORE[uLength]; DPM.DWork = new SCORE[uLength]; DPM.uDeletePos = new unsigned[uLength]; DPM.TraceBack = new int*[uLength]; for (unsigned uLetter = 0; uLetter < 20; ++uLetter) DPM.ScoreMxB[uLetter] = new SCORE[uLength]; for (unsigned i = 0; i < uLength; ++i) { DPM.SortOrderA[i] = new unsigned[20]; DPM.FreqsA[i] = new FCOUNT[20]; DPM.TraceBack[i] = new int[uLength]; } } SCORE GlobalAlignNS(const ProfPos *PA, unsigned uLengthA, const ProfPos *PB, unsigned uLengthB, PWPath &Path) { const unsigned uPrefixCountA = uLengthA + 1; const unsigned uPrefixCountB = uLengthB + 1; AllocDPMem(uLengthA, uLengthB); SCORE *GapOpenA = DPM.GapOpenA; SCORE *GapOpenB = DPM.GapOpenB; SCORE *GapCloseA = DPM.GapCloseA; SCORE *GapCloseB = DPM.GapCloseB; unsigned **SortOrderA = DPM.SortOrderA; FCOUNT **FreqsA = DPM.FreqsA; SCORE **ScoreMxB = DPM.ScoreMxB; SCORE *MPrev = DPM.MPrev; SCORE *MCurr = DPM.MCurr; SCORE *MWork = DPM.MWork; SCORE *DPrev = DPM.DPrev; SCORE *DCurr = DPM.DCurr; SCORE *DWork = DPM.DWork; unsigned *uDeletePos = DPM.uDeletePos; int **TraceBack = DPM.TraceBack; for (unsigned i = 0; i < uLengthA; ++i) { GapOpenA[i] = PA[i].m_scoreGapOpen; GapCloseA[i] = PA[i].m_scoreGapClose; for (unsigned uLetter = 0; uLetter < 20; ++uLetter) { SortOrderA[i][uLetter] = PA[i].m_uSortOrder[uLetter]; FreqsA[i][uLetter] = PA[i].m_fcCounts[uLetter]; } } for (unsigned j = 0; j < uLengthB; ++j) { GapOpenB[j] = PB[j].m_scoreGapOpen; GapCloseB[j] = PB[j].m_scoreGapClose; } for (unsigned uLetter = 0; uLetter < 20; ++uLetter) { for (unsigned j = 0; j < uLengthB; ++j) ScoreMxB[uLetter][j] = PB[j].m_AAScores[uLetter]; } for (unsigned i = 0; i < uPrefixCountA; ++i) memset(TraceBack[i], 0, uPrefixCountB*sizeof(int)); // Special case for i=0 unsigned **ptrSortOrderA = SortOrderA; FCOUNT **ptrFreqsA = FreqsA; assert(ptrSortOrderA == &(SortOrderA[0])); assert(ptrFreqsA == &(FreqsA[0])); TraceBack[0][0] = 0; SCORE scoreSum = 0; unsigned *ptrSortOrderAi = SortOrderA[0]; const unsigned *ptrSortOrderAEnd = ptrSortOrderAi + 20; FCOUNT *ptrFreqsAi = FreqsA[0]; for (; ptrSortOrderAi != ptrSortOrderAEnd; ++ptrSortOrderAi) { const unsigned uLetter = *ptrSortOrderAi; const FCOUNT fcLetter = ptrFreqsAi[uLetter]; if (0 == fcLetter) break; scoreSum += fcLetter*ScoreMxB[uLetter][0]; } MPrev[0] = scoreSum - g_scoreCenter; // D(0,0) is -infinity (requires I->D). DPrev[0] = MINUS_INFINITY; for (unsigned j = 1; j < uLengthB; ++j) { // Only way to get M(0, j) looks like this: // A ----X // B XXXXX // 0 j // So gap-open at j=0, gap-close at j-1. SCORE scoreSum = 0; unsigned *ptrSortOrderAi = SortOrderA[0]; const unsigned *ptrSortOrderAEnd = ptrSortOrderAi + 20; FCOUNT *ptrFreqsAi = FreqsA[0]; for (; ptrSortOrderAi != ptrSortOrderAEnd; ++ptrSortOrderAi) { const unsigned uLetter = *ptrSortOrderAi; const FCOUNT fcLetter = ptrFreqsAi[uLetter]; if (0 == fcLetter) break; scoreSum += fcLetter*ScoreMxB[uLetter][j]; } MPrev[j] = scoreSum - g_scoreCenter + GapOpenB[0] + GapCloseB[j-1]; TraceBack[0][j] = -(int) j; // Assume no D->I transitions, then can't be a delete if only // one letter from A. DPrev[j] = MINUS_INFINITY; } SCORE IPrev_j_1; for (unsigned i = 1; i < uLengthA; ++i) { ++ptrSortOrderA; ++ptrFreqsA; assert(ptrSortOrderA == &(SortOrderA[i])); assert(ptrFreqsA == &(FreqsA[i])); SCORE *ptrMCurr_j = MCurr; memset(ptrMCurr_j, 0, uLengthB*sizeof(SCORE)); const FCOUNT *FreqsAi = *ptrFreqsA; const unsigned *SortOrderAi = *ptrSortOrderA; const unsigned *ptrSortOrderAiEnd = SortOrderAi + 20; const SCORE *ptrMCurrMax = MCurr + uLengthB; for (const unsigned *ptrSortOrderAi = SortOrderAi; ptrSortOrderAi != ptrSortOrderAiEnd; ++ptrSortOrderAi) { const unsigned uLetter = *ptrSortOrderAi; SCORE *NSBR_Letter = ScoreMxB[uLetter]; const FCOUNT fcLetter = FreqsAi[uLetter]; if (0 == fcLetter) break; SCORE *ptrNSBR = NSBR_Letter; for (SCORE *ptrMCurr = MCurr; ptrMCurr != ptrMCurrMax; ++ptrMCurr) *ptrMCurr += fcLetter*(*ptrNSBR++); } for (unsigned j = 0; j < uLengthB; ++j) MCurr[j] -= g_scoreCenter; ptrMCurr_j = MCurr; unsigned *ptrDeletePos = uDeletePos; // Special case for j=0 // Only way to get M(i, 0) looks like this: // 0 i // A XXXXX // B ----X // So gap-open at i=0, gap-close at i-1. assert(ptrMCurr_j == &(MCurr[0])); *ptrMCurr_j += GapOpenA[0] + GapCloseA[i-1]; ++ptrMCurr_j; int *ptrTraceBack_ij = TraceBack[i]; *ptrTraceBack_ij++ = (int) i; SCORE *ptrMPrev_j = MPrev; SCORE *ptrDPrev = DPrev; SCORE d = *ptrDPrev; SCORE DNew = *ptrMPrev_j + GapOpenA[i]; if (DNew > d) { d = DNew; *ptrDeletePos = i; } SCORE *ptrDCurr = DCurr; assert(ptrDCurr == &(DCurr[0])); *ptrDCurr = d; // Can't have an insert if no letters from B IPrev_j_1 = MINUS_INFINITY; unsigned uInsertPos; const SCORE scoreGapOpenAi = GapOpenA[i]; const SCORE scoreGapCloseAi_1 = GapCloseA[i-1]; for (unsigned j = 1; j < uLengthB; ++j) { // Here, MPrev_j is preserved from previous // iteration so with current i,j is M[i-1][j-1] SCORE MPrev_j = *ptrMPrev_j; SCORE INew = MPrev_j + GapOpenB[j]; if (INew > IPrev_j_1) { IPrev_j_1 = INew; uInsertPos = j; } SCORE scoreMax = MPrev_j; assert(ptrDPrev == &(DPrev[j-1])); SCORE scoreD = *ptrDPrev++ + scoreGapCloseAi_1; if (scoreD > scoreMax) { scoreMax = scoreD; assert(ptrDeletePos == &(uDeletePos[j-1])); *ptrTraceBack_ij = (int) i - (int) *ptrDeletePos; assert(*ptrTraceBack_ij > 0); } ++ptrDeletePos; SCORE scoreI = IPrev_j_1 + GapCloseB[j-1]; if (scoreI > scoreMax) { scoreMax = scoreI; *ptrTraceBack_ij = (int) uInsertPos - (int) j; assert(*ptrTraceBack_ij < 0); } assert(ptrSortOrderA == &(SortOrderA[i])); assert(ptrFreqsA == &(FreqsA[i])); *ptrMCurr_j += scoreMax; assert(ptrMCurr_j == &(MCurr[j])); ++ptrMCurr_j; MPrev_j = *(++ptrMPrev_j); assert(ptrDPrev == &(DPrev[j])); SCORE d = *ptrDPrev; SCORE DNew = MPrev_j + scoreGapOpenAi; if (DNew > d) { d = DNew; assert(ptrDeletePos == &uDeletePos[j]); *ptrDeletePos = i; } assert(ptrDCurr + 1 == &(DCurr[j])); *(++ptrDCurr) = d; ++ptrTraceBack_ij; } Rotate(MPrev, MCurr, MWork); Rotate(DPrev, DCurr, DWork); } // Special case for i=uLengthA SCORE IPrev = MINUS_INFINITY; unsigned uInsertPos; for (unsigned j = 1; j < uLengthB; ++j) { SCORE INew = MPrev[j-1] + GapOpenB[j]; if (INew > IPrev) { uInsertPos = j; IPrev = INew; } } // Special case for i=uLengthA, j=uLengthB SCORE scoreMax = MPrev[uLengthB-1]; int iTraceBack = 0; SCORE scoreD = DPrev[uLengthB-1] + GapCloseA[uLengthA-1]; if (scoreD > scoreMax) { scoreMax = scoreD; iTraceBack = (int) uLengthA - (int) uDeletePos[uLengthB-1]; } SCORE scoreI = IPrev + GapCloseB[uLengthB-1]; if (scoreI > scoreMax) { scoreMax = scoreI; iTraceBack = (int) uInsertPos - (int) uLengthB; } TraceBack[uLengthA][uLengthB] = iTraceBack; TraceBackToPath(TraceBack, uLengthA, uLengthB, Path); return scoreMax; }