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NCBI C++ ToolKit: src/algo/structure/struct_util/struct_util.cpp Source File

59

seqEntryCopy->Assign(seqEntry);

62

SeqAnnotList::const_iterator

a

, ae = seqAnnots.end();

63  for

(

a

=seqAnnots.begin();

a

!=ae; ++

a

) {

65

seqAnnotCopy->Assign(**

a

);

74

SeqEntryList::const_iterator s, se = seqEntries.end();

75  for

(s=seqEntries.begin(); s!=se; ++s) {

77

seqEntryCopy->

Assign

(**s);

81

SeqAnnotList::const_iterator

a

, ae = seqAnnots.end();

82  for

(

a

=seqAnnots.begin();

a

!=ae; ++

a

) {

128

AlignmentSet::AlignmentList::const_iterator

a

, ae = alignments.end();

129  for

(

a

=alignments.begin();

a

!=ae; ++

a

) {

139

AlignmentSet::AlignmentList::const_iterator

a

, ae = alignments.end();

140  for

(

a

=alignments.begin();

a

!=ae; ++

a

) {

141  if

(((*a)->m_masterToSlave[masterTo] - (*a)->m_masterToSlave[masterFrom]) != (masterTo - masterFrom))

150

AlignmentSet::AlignmentList::const_iterator

a

, ae = alignments.end();

151  for

(

a

=alignments.begin();

a

!=ae; ++

a

) {

152  if

((*a)->m_blockStructure[masterTo] != (*a)->m_blockStructure[masterFrom])

171

AlignmentSet::AlignmentList::const_iterator

a

, ae = alignments.end();

175

BlockMultipleAlignment::SequenceList::iterator s = sequenceList.begin();

176

*(s++) = alignments.front()->m_master;

177  for

(

a

=alignments.begin();

a

!=ae; ++

a

) {

178

*(s++) = (*a)->m_slave;

179  if

((*a)->m_master != sequenceList.front()) {

180  ERROR_MESSAGE

(

"AlignmentUtility::DoIBM() - all pairwise alignments must have the same master sequence"

);

189  unsigned int

masterFrom = 0, masterTo,

row

;

192  while

(masterFrom < multipleAlignment->GetMaster()->Length()) {

203  for

(masterTo=masterFrom+1;

204

masterTo < multipleAlignment->GetMaster()->Length() &&

214

newBlock->

m_width

= masterTo - masterFrom + 1;

216  for

(

a

=alignments.begin(),

row

=1;

a

!=ae; ++

a

, ++

row

) {

218

(*a)->m_masterToSlave[masterFrom],

219

(*a)->m_masterToSlave[masterTo]);

223

multipleAlignment->AddAlignedBlockAtEnd(newBlock);

226

masterFrom = masterTo + 1;

229  if

(!multipleAlignment->AddUnalignedBlocks() || !multipleAlignment->UpdateBlockMap()) {

230  ERROR_MESSAGE

(

"AlignmentUtility::DoIBM() - error finalizing alignment"

);

265  unsigned int

rowToRealign,

const

std::vector < unsigned int >& blocksToRealign,

266  double

percentile,

unsigned int

extension,

unsigned int

cutoff,

267  unsigned int

queryFrom,

unsigned int

queryTo)

275  if

(

blocks

.size() == 0) {

282  bool

status =

false

;

296  for

(

b

=0;

b

<

blocks

.size()-1; ++

b

) {

298

range =

blocks

[

b

]->GetRangeOfRow(

r

);

299

nextRange =

blocks

[

b

+ 1]->GetRangeOfRow(

r

);

300

loopLengths[

r

] = nextRange->

from

- range->

to

- 1;

305  delete

[] loopLengths;

310

vector < unsigned int > rowsToRemove(1, rowToRealign);

318

range =

blocks

[

b

]->GetRangeOfRow(0);

324  if

(blocksToRealign.size() == 0)

326

vector < bool > realignBlock(

blocks

.size(),

false

);

327  for

(

r

=0;

r

<blocksToRealign.size(); ++

r

) {

328  if

(blocksToRealign[

r

] <

blocks

.size())

329

realignBlock[blocksToRealign[

r

]] =

true

;

333

toRealign.front()->GetUngappedAlignedBlocks(&

blocks

);

335  if

(!realignBlock[

b

])

341  r

= toRealign.front()->GetSequenceOfRow(1)->Length();

344  if

(queryFrom >=

r

|| queryTo >=

r

|| queryFrom > queryTo)

346  TRACE_MESSAGE

(

"queryFrom "

<< queryFrom <<

", queryTo "

<< queryTo);

351  g_dpQuery

= toRealign.front()->GetSequenceOfRow(1);

354  int

originalScore = 0;

356

toRealign.front()->GetUngappedAlignedBlocks(&ob);

357

BlockMultipleAlignment::UngappedAlignedBlockList::const_iterator

l

, o,

le

=

blocks

.end();

358  for

(

l

=

blocks

.begin(), o=ob.begin();

l

!=

le

; ++

l

, ++o) {

360

*masterRange = (*l)->GetRangeOfRow(0),

361

*range = (*o)->GetRangeOfRow(1);

362  for

(

unsigned int i

=0;

i

<(*l)->m_width; ++

i

)

366  INFO_MESSAGE

(

"score of extracted row with PSSM(N-1) before realignment: "

<< originalScore);

372  INFO_MESSAGE

(

"score of new alignment of extracted row with PSSM(N-1): "

<< dpResult->

score

);

376

toRealign.front()->GetModifiableUngappedAlignedBlocks(&modBlocks);

377  for

(

b

=0;

b

<modBlocks.size(); ++

b

) {

378  if

(realignBlock[

b

]) {

379

modBlocks[

b

]->SetRangeOfRow(1,

382  if

((

int

)dpResult->

blockPositions

[

b

] != modBlocks[

b

]->GetRangeOfRow(1)->from)

383  THROW_MESSAGE

(

"dpResult block doesn't match frozen position on slave"

);

388  TRACE_MESSAGE

(

"merging DP results back into multiple alignment"

);

395  if

(

r

< rowToRealign)

397  else if

(

r

== rowToRealign)

400

rowOrder[

r

] =

r

- 1;

430

std::vector<unsigned int>& rowsToRealign,

const

std::vector < unsigned int >& blocksToRealign,

431  double

percentile,

unsigned int

extension,

unsigned int

cutoff,

432

std::vector<unsigned int>& queryFromVec, std::vector<unsigned int>& queryToVec)

434  static const unsigned int

LNO_MIN_NROWS_REMAINING = 3;

437  unsigned int

queryFrom, queryTo;

438  unsigned int

nToRealign = rowsToRealign.size(), nFailed = 0;

440  string

failedMsg, rowStr;

449  unsigned int

nDifferentToRealign;

450

vector<unsigned int> sortedRowsToRealign;

452

setOfRows.

insert

(rowsToRealign.begin(), rowsToRealign.end());

456

nDifferentToRealign = setOfRows.

size

();

457  if

(nToRealign != nDifferentToRealign) {

458  WARNING_MESSAGE

(

"Duplicate rows found among list of rows to leave out skipped\n(repeated applications of LNO on a single row has no affect)"

);

463  for

(setIt = setOfRows.

begin

(); setIt != setEnd; ++setIt) {

464  if

(*setIt < 1 || *setIt >=

nRows

) {

467

sortedRowsToRealign.push_back(*setIt);

473

nDifferentToRealign = sortedRowsToRealign.size();

480  if

(nDifferentToRealign >

nRows

- LNO_MIN_NROWS_REMAINING) {

481  ERROR_MESSAGE

(

"need at least "

<<

nRows

- LNO_MIN_NROWS_REMAINING <<

" alignment rows to leave out "

<< nDifferentToRealign <<

" different rows."

);

484  if

(

blocks

.size() == 0) {

488  if

(nToRealign != queryFromVec.size() || nToRealign != queryToVec.size()) {

489  ERROR_MESSAGE

(

"inconsistent sizes between row list and query terminii lists for LNO"

);

495  bool

status =

false

;

506  unsigned int b

,

r

,

i

;

508  unsigned int

*loopLengths =

new unsigned int

[

nRows

];

509  for

(

b

=0;

b

<

blocks

.size()-1; ++

b

) {

511

range =

blocks

[

b

]->GetRangeOfRow(

r

);

512

nextRange =

blocks

[

b

+ 1]->GetRangeOfRow(

r

);

513

loopLengths[

r

] = nextRange->

from

- range->

to

- 1;

516  nRows

, loopLengths, percentile, extension, cutoff);

518  delete

[] loopLengths;

521

BlockMultipleAlignment::AlignmentList::iterator toRealignIt, toRealignEnd;

524  if

(nDifferentToRealign != toRealign.size()) {

525  THROW_MESSAGE

(

"Not as many entries in toRealign as number of different rows to realign"

);

530

range =

blocks

[

b

]->GetRangeOfRow(0);

536  if

(blocksToRealign.size() == 0)

539

vector < bool > realignBlock(

blocks

.size(),

false

);

540  for

(

r

=0;

r

<blocksToRealign.size(); ++

r

) {

541  if

(blocksToRealign[

r

] <

blocks

.size())

542

realignBlock[blocksToRealign[

r

]] =

true

;

548

toRealignIt = toRealign.begin();

549

toRealignEnd = toRealign.end();

550  for

(

i

=0;

i

< nDifferentToRealign; ++

i

, ++toRealignIt) {

551  row

= sortedRowsToRealign[

i

];

556  while

(

r

< nToRealign && rowsToRealign[

r

] !=

row

) {

559  if

(

r

< nToRealign) {

560

queryFrom = queryFromVec[

r

];

561

queryTo = queryToVec[

r

];

565

failedMsg.append(

"in original sorted list could not find expected row "

+ rowStr);

569

(*toRealignIt)->GetUngappedAlignedBlocks(&

blocks

);

571  if

(!realignBlock[

b

])

577  r

= (*toRealignIt)->GetSequenceOfRow(1)->Length();

580  if

(queryFrom >=

r

|| queryTo >=

r

|| queryFrom > queryTo) {

583

failedMsg.append(

"bad queryFrom/To range for row "

+ rowStr);

586  TRACE_MESSAGE

(

"row "

<<

row

<<

" length = "

<<

r

<<

"; queryFrom "

<< queryFrom <<

", queryTo "

<< queryTo);

591  g_dpQuery

= (*toRealignIt)->GetSequenceOfRow(1);

594  int

originalScore = 0;

596

(*toRealignIt)->GetUngappedAlignedBlocks(&ob);

597

BlockMultipleAlignment::UngappedAlignedBlockList::const_iterator

l

, o,

le

=

blocks

.end();

598  for

(

l

=

blocks

.begin(), o=ob.begin();

l

!=

le

; ++

l

, ++o) {

600

*masterRange = (*l)->GetRangeOfRow(0),

601

*range = (*o)->GetRangeOfRow(1);

602  for

(

unsigned int i

=0;

i

<(*l)->m_width; ++

i

)

606  INFO_MESSAGE

(

"score of extracted row with PSSM(N-"

<< nDifferentToRealign <<

") before realignment: "

<< originalScore);

613

failedMsg.append(

"DP_GlobalBlockAlign() failed for row "

+ rowStr);

616  INFO_MESSAGE

(

"score of new alignment of extracted row with PSSM(N-"

<< nDifferentToRealign <<

"): "

<< dpResult->

score

);

622

(*toRealignIt)->GetModifiableUngappedAlignedBlocks(&modBlocks);

623  for

(

b

=0;

b

<modBlocks.size(); ++

b

) {

624  if

(!realignBlock[

b

]) {

626  if

((

int

)dpResult->

blockPositions

[

b

] != modBlocks[

b

]->GetRangeOfRow(1)->from) {

629

failedMsg.append(

"dpResult block doesn't match frozen position on slave for row "

+ rowStr);

635  for

(

b

=0;

b

<modBlocks.size(); ++

b

) {

636  if

(realignBlock[

b

]) {

637

modBlocks[

b

]->SetRangeOfRow(1,

653  ERR_POST

(

ncbi::Error

<<

"Encountered problems realigning some rows; those implicated are unchanged:\n "

+ failedMsg +

"\n\n"

);

658  TRACE_MESSAGE

(

"merging DP results back into multiple alignment"

);

659

toRealignIt = toRealign.end();

664  for

(

int

j=nDifferentToRealign-1; j >=0; --j, --toRealignIt) {

665  row

= sortedRowsToRealign[j];

668  THROW_MESSAGE

(

"MergeAlignment() failed for row "

+ rowStr);

678

rowOrder[

r

] =

r

- 1;

681  THROW_MESSAGE

(

"ReorderRows() failed when reinserting row "

+ rowStr);

728  ERROR_MESSAGE

(

"ack - shouldn't have m_alignmentSet but empty m_seqAnnots"

);

768  ERROR_MESSAGE

(

"AlignmentUtility::ScoreRowByPSSM() - row out of range"

);

774  if

(

blocks

.size() == 0) {

775  WARNING_MESSAGE

(

"AlignmentUtility::ScoreRowByPSSM() - alignment has no blocks"

);

782

BlockMultipleAlignment::UngappedAlignedBlockList::const_iterator

b

, be =

blocks

.end();

783  for

(

b

=

blocks

.begin();

b

!=be; ++

b

) {

785

*masterRange = (*b)->GetRangeOfRow(0),

786

*range = (*b)->GetRangeOfRow(

row

);

787  for

(

unsigned int i

=0;

i

<(*b)->m_width; ++

i

)

797  return

(bma) ? bma->

NRows

() : 0;

801  unsigned int nRows

= 0;

840  static const string

defStr =

"Non-GI/PDB Sequence Type"

;

845

s =

"PDB "

+

id

.GetPdb().GetMol().Get() +

'_'

+

id

.GetPdb().GetEffectiveChain_id();

846

}

else if

(

id

.IsGi()) {

854  static const string

defStr =

"<Could not find a sequence for row "

;

866  static const string

defStr =

"<Could not find a sequence for row "

;

876

idStr =

dummy

->GetSeqIdStringForRow(

row

);

#define WARNING_MESSAGE(s)

list< CRef< objects::CSeq_annot > > SeqAnnotList

vector< const MasterSlaveAlignment * > AlignmentList

AlignmentList m_alignments

static AlignmentSet * CreateFromMultiple(const BlockMultipleAlignment *multiple, SeqAnnotList *newAsnAlignmentData, const SequenceSet &sequenceSet, const std::vector< unsigned int > *rowOrder=NULL)

const SeqAnnotList & GetSeqAnnots(void)

void RemoveAlignAnnot(void)

const BlockMultipleAlignment * GetBlockMultipleAlignment(void)

const BLAST_Matrix * GetPSSM(void)

void RemoveMultiple(void)

bool IsRowPDB(unsigned int row)

AlignmentUtility(const ncbi::objects::CSeq_entry &seqEntry, const SeqAnnotList &seqAnnots)

std::string GetSeqIdStringForRow(unsigned int row)

void SetBlockMultipleAlignment(const BlockMultipleAlignment *bma)

bool DoLeaveOneOut(unsigned int row, const std::vector< unsigned int > &blocksToRealign, double percentile, unsigned int extension, unsigned int cutoff, unsigned int queryFrom=0, unsigned int queryTo=kMax_UInt)

AlignmentSet * m_alignmentSet

std::list< ncbi::CRef< ncbi::objects::CSeq_entry > > SeqEntryList

AlignmentUtility * Clone() const

int ScoreRowByPSSM(unsigned int row)

SeqEntryList m_seqEntries

std::list< ncbi::CRef< ncbi::objects::CSeq_annot > > SeqAnnotList

BlockMultipleAlignment * m_currentMultiple

SequenceSet * m_sequenceSet

bool DoLeaveNOut(std::vector< unsigned int > &rowsToRealign, const std::vector< unsigned int > &blocksToRealign, double percentile, unsigned int extension, unsigned int cutoff, std::vector< unsigned int > &queryFrom, std::vector< unsigned int > &queryTo)

BlockMultipleAlignment * Clone(void) const

std::list< BlockMultipleAlignment * > AlignmentList

std::vector< const Sequence * > SequenceList

const BLAST_Matrix * GetPSSM(void) const

bool ReorderRows(const std::vector< unsigned int > &newOrder)

std::vector< const UngappedAlignedBlock * > UngappedAlignedBlockList

bool ExtractRows(const std::vector< unsigned int > &slavesToRemove, AlignmentList *pairwiseAlignments)

const Sequence * GetSequenceOfRow(unsigned int row) const

void GetUngappedAlignedBlocks(UngappedAlignedBlockList *blocks) const

unsigned int NRows(void) const

std::vector< UngappedAlignedBlock * > ModifiableUngappedAlignedBlockList

bool MergeAlignment(const BlockMultipleAlignment *newAlignment)

void SetRangeOfRow(unsigned int row, int from, int to)

std::string m_sequenceString

const ncbi::objects::CSeq_id & GetPreferredIdentifier(void) const

unsigned int Length(void) const

std::string IdentifierString(void) const

iterator_bool insert(const value_type &val)

const_iterator begin() const

const_iterator end() const

Include a standard set of the NCBI C++ Toolkit most basic headers.

#define ERR_POST(message)

Error posting with file, line number information but without error codes.

void Error(CExceptionArgs_Base &args)

const string & GetMsg(void) const

Get message string.

static bool EnableBackgroundReporting(bool enable)

Enable background reporting.

virtual void Assign(const CSerialObject &source, ESerialRecursionMode how=eRecursive)

Set object to copy of another one.

TObjectType * Release(void)

Release a reference to the object and return a pointer to the object.

#define END_SCOPE(ns)

End the previously defined scope.

#define BEGIN_SCOPE(ns)

Define a new scope.

static string IntToString(int value, TNumToStringFlags flags=0, int base=10)

Convert int to string.

static string UIntToString(unsigned int value, TNumToStringFlags flags=0, int base=10)

Convert UInt to string.

static enable_if< is_arithmetic< TNumeric >::value||is_convertible< TNumeric, Int8 >::value, string >::type NumericToString(TNumeric value, TNumToStringFlags flags=0, int base=10)

Convert numeric value to string.

if(yy_accept[yy_current_state])

bool le(T x_, T y_, T round_)

double r(size_t dimension_, const Int4 *score_, const double *prob_, double theta_)

static SLJIT_INLINE sljit_ins l(sljit_gpr r, sljit_s32 d, sljit_gpr x, sljit_gpr b)

#define row(bind, expected)

unsigned int * blockPositions

unsigned int * freezeBlocks

unsigned int * blockPositions

unsigned int * blockSizes

void DP_DestroyBlockInfo(DP_BlockInfo *blocks)

unsigned int DP_CalculateMaxLoopLength(unsigned int nLoops, const unsigned int *loopLengths, double percentile, unsigned int extension, unsigned int cutoff)

#define STRUCT_DP_FOUND_ALIGNMENT

int DP_GlobalBlockAlign(const DP_BlockInfo *blocks, DP_BlockScoreFunction BlockScore, unsigned int queryFrom, unsigned int queryTo, DP_AlignmentResult **alignment)

static const int DP_NEGATIVE_INFINITY

void DP_DestroyAlignmentResult(DP_AlignmentResult *alignment)

DP_BlockInfo * DP_CreateBlockInfo(unsigned int nBlocks)

static DP_BlockInfo * blocks

string SequenceIdToString(const Sequence &sequence)

DP_BlockInfo * g_dpBlocks

static bool AlignedToAllSlaves(unsigned int masterResidue, const AlignmentSet::AlignmentList &alignments)

static bool NoSlaveInsertionsBetween(unsigned int masterFrom, unsigned int masterTo, const AlignmentSet::AlignmentList &alignments)

static bool NoBlockBoundariesBetween(unsigned int masterFrom, unsigned int masterTo, const AlignmentSet::AlignmentList &alignments)

const Sequence * g_dpQuery

int ScoreByPSSM(unsigned int block, unsigned int queryPos)

const BLAST_Matrix * g_dpPSSM

#define THROW_MESSAGE(str)

#define DELETE_ALL_AND_CLEAR(container, ContainerType)

int GetPSSMScoreOfCharWithAverageOfBZ(const BLAST_Matrix *matrix, unsigned int pssmIndex, char resChar)


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