/* Function: esl_dst_CDiffMx()
* Synopsis: NxN difference matrix for N aligned text sequences.
* Incept: SRE, Fri Apr 28 06:27:20 2006 [New York]
*
* Purpose: Same as <esl_dst_CPairIdMx()>, but calculates
* the fractional difference <d=1-s> instead of the
* fractional identity <s> for each pair.
*
* Args: as - aligned seqs (all same length), [0..N-1]
* N - # of aligned sequences
* ret_D - RETURN: symmetric fractional difference matrix
*
* Returns: <eslOK> on success, and <ret_D> contains the
* fractional difference matrix. Caller free's <D> with
* <esl_dmatrix_Destroy()>.
*
* Throws: <eslEINVAL> if any seq has a different
* length than others. On failure, <ret_D> is returned <NULL>
* and state of inputs is unchanged.
*/
int
esl_dst_CDiffMx(char **as, int N, ESL_DMATRIX **ret_D)
{
ESL_DMATRIX *D = NULL;
int status;
int i,j;
status = esl_dst_CPairIdMx(as, N, &D);
if (status != eslOK) goto ERROR;
for (i = 0; i < N; i++)
{
D->mx[i][i] = 0.;
for (j = i+1; j < N; j++)
{
D->mx[i][j] = 1. - D->mx[i][j];
D->mx[j][i] = D->mx[i][j];
}
}
if (ret_D != NULL) *ret_D = D; else esl_dmatrix_Destroy(D);
return eslOK;
ERROR:
if (D != NULL) esl_dmatrix_Destroy(D);
if (ret_D != NULL) *ret_D = NULL;
return status;
}
/* Function: esl_dst_XDiffMx()
* Synopsis: NxN difference matrix for N aligned digital seqs.
* Incept: SRE, Fri Apr 28 06:37:29 2006 [New York]
*
* Purpose: Same as <esl_dst_XPairIdMx()>, but calculates fractional
* difference <1-s> instead of fractional identity <s> for
* each pair.
*
* Args: abc - digital alphabet in use
* ax - aligned dsq's, [0..N-1][1..alen]
* N - number of aligned sequences
* ret_D - RETURN: NxN matrix of fractional differences
*
* Returns: <eslOK> on success, and <ret_D> contains the difference
* matrix; caller is obligated to free <D> with
* <esl_dmatrix_Destroy()>.
*
* Throws: <eslEINVAL> if a seq has a different
* length than others. On failure, <ret_D> is returned <NULL>
* and state of inputs is unchanged.
*/
int
esl_dst_XDiffMx(const ESL_ALPHABET *abc, ESL_DSQ **ax, int N, ESL_DMATRIX **ret_D)
{
int status;
ESL_DMATRIX *D = NULL;
int i,j;
status = esl_dst_XPairIdMx(abc, ax, N, &D);
if (status != eslOK) goto ERROR;
for (i = 0; i < N; i++)
{
D->mx[i][i] = 0.;
for (j = i+1; j < N; j++)
{
D->mx[i][j] = 1. - D->mx[i][j];
D->mx[j][i] = D->mx[i][j];
}
}
if (ret_D != NULL) *ret_D = D; else esl_dmatrix_Destroy(D);
return eslOK;
ERROR:
if (D != NULL) esl_dmatrix_Destroy(D);
if (ret_D != NULL) *ret_D = NULL;
return status;
}
/* Function: esl_dst_XPairIdMx()
* Synopsis: NxN identity matrix for N aligned digital seqs.
* Incept: SRE, Thu Apr 27 09:08:11 2006 [New York]
*
* Purpose: Given a digitized multiple sequence alignment <ax>, consisting
* of <N> aligned digital sequences in alphabet <abc>; calculate
* a symmetric pairwise fractional identity matrix by $N(N-1)/2$
* calls to <esl_dst_XPairId()>, and return it in <ret_S>.
*
* Args: abc - digital alphabet in use
* ax - aligned dsq's, [0..N-1][1..alen]
* N - number of aligned sequences
* ret_S - RETURN: NxN matrix of fractional identities
*
* Returns: <eslOK> on success, and <ret_S> contains the distance
* matrix. Caller is obligated to free <S> with
* <esl_dmatrix_Destroy()>.
*
* Throws: <eslEINVAL> if a seq has a different
* length than others. On failure, <ret_S> is returned <NULL>
* and state of inputs is unchanged.
*/
int
esl_dst_XPairIdMx(const ESL_ALPHABET *abc, ESL_DSQ **ax, int N, ESL_DMATRIX **ret_S)
{
int status;
ESL_DMATRIX *S = NULL;
int i,j;
if (( S = esl_dmatrix_Create(N,N) ) == NULL) goto ERROR;
for (i = 0; i < N; i++)
{
S->mx[i][i] = 1.;
for (j = i+1; j < N; j++)
{
status = esl_dst_XPairId(abc, ax[i], ax[j], &(S->mx[i][j]), NULL, NULL);
if (status != eslOK)
ESL_XEXCEPTION(status, "Pairwise identity calculation failed at seqs %d,%d\n", i,j);
S->mx[j][i] = S->mx[i][j];
}
}
if (ret_S != NULL) *ret_S = S; else esl_dmatrix_Destroy(S);
return eslOK;
ERROR:
if (S != NULL) esl_dmatrix_Destroy(S);
if (ret_S != NULL) *ret_S = NULL;
return status;
}
static int
utest_CJukesCantorMx(int K, char **as, int N)
{
ESL_DMATRIX *D, *V;
/* just a crash test */
if (esl_dst_CJukesCantorMx(K, as, N, &D, &V) != eslOK) abort();
esl_dmatrix_Destroy(D);
esl_dmatrix_Destroy(V);
return eslOK;
}
int main(int argc, char **argv)
{
ESL_MSAFILE *afp;
ESL_MSA *msa;
ESL_DMATRIX *P;
int status;
int i,j;
double min, avg, max;
esl_msafile_Open(argv[1], eslMSAFILE_UNKNOWN, NULL, &afp);
esl_msa_Read(afp, &msa);
esl_dst_CPairIdMx(msa->aseq, msa->nseq, &P);
min = 1.0;
max = 0.0;
avg = 0.0;
for (i = 0; i < msa->nseq; i++)
for (j = i+1; j < msa->nseq; j++)
{
avg += P->mx[i][j];
if (P->mx[i][j] < min) min = P->mx[i][j];
if (P->mx[i][j] > max) max = P->mx[i][j];
}
avg /= (double) (msa->nseq * (msa->nseq-1) / 2);
printf("Average pairwise %% id: %.1f%%\n", avg * 100.);
printf("Minimum pairwise %% id: %.1f%%\n", min * 100.);
printf("Maximum pairwise %% id: %.1f%%\n", max * 100.);
esl_dmatrix_Destroy(P);
esl_msa_Destroy(msa);
esl_msafile_Close(afp);
return 0;
}
/* Function: esl_dmatrix_Create()
*
* Purpose: Creates a general <n> x <m> matrix (<n> rows, <m>
* columns).
*
* Args: <n> - number of rows; $>= 1$
* <m> - number of columns; $>= 1$
*
* Returns: a pointer to a new <ESL_DMATRIX> object. Caller frees
* with <esl_dmatrix_Destroy()>.
*
* Throws: <NULL> if an allocation failed.
*/
ESL_DMATRIX *
esl_dmatrix_Create(int n, int m)
{
ESL_DMATRIX *A = NULL;
int r;
int status;
ESL_ALLOC(A, sizeof(ESL_DMATRIX));
A->mx = NULL;
A->n = n;
A->m = m;
ESL_ALLOC(A->mx, sizeof(double *) * n);
A->mx[0] = NULL;
ESL_ALLOC(A->mx[0], sizeof(double) * n * m);
for (r = 1; r < n; r++)
A->mx[r] = A->mx[0] + r*m;
A->type = eslGENERAL;
A->ncells = n * m;
return A;
ERROR:
esl_dmatrix_Destroy(A);
return NULL;
}
static int
utest_XDiffMx(ESL_ALPHABET *abc, char **as, ESL_DSQ **ax, int N)
{
ESL_DMATRIX *D, *D2;
int i, j;
if (esl_dst_XDiffMx(abc, ax, N, &D) != eslOK) abort();
if (esl_dst_CDiffMx(as, N, &D2) != eslOK) abort();
for (i = 0; i < N; i++)
for (j = i; j < N; j++)
if (fabs(D->mx[i][j] - D2->mx[j][i]) > 0.01) abort();
esl_dmatrix_Destroy(D);
esl_dmatrix_Destroy(D2);
return eslOK;
}
int
main(void)
{
ESL_STOPWATCH *w = NULL;
ESL_DMATRIX *Q = NULL;
ESL_DMATRIX *P = NULL;
double t = 5.0;
int esl_iterations = 100;
int i;
#ifdef HAVE_LIBGSL
gsl_matrix *Qg = NULL;
gsl_matrix *Pg = NULL;
int gsl_iterations = 100;
#endif
w = esl_stopwatch_Create();
Q = esl_dmatrix_Create(20, 20);
P = esl_dmatrix_Create(20, 20);
esl_rmx_SetWAG(Q, NULL);
esl_stopwatch_Start(w);
for (i = 0; i < esl_iterations; i++)
esl_dmx_Exp(Q, t, P);
esl_stopwatch_Stop(w);
printf("Easel takes: %g sec\n", w->user / (double) esl_iterations);
#ifdef HAVE_LIBGSL
if (esl_dmx_MorphGSL(Q, &Qg) != eslOK) esl_fatal("morph to gsl_matrix failed");
if ((Pg = gsl_matrix_alloc(20, 20)) == NULL) esl_fatal("gsl alloc failed");
gsl_matrix_scale(Qg, t);
esl_stopwatch_Start(w);
for (i = 0; i < gsl_iterations; i++)
gsl_linalg_exponential_ss(Qg, Pg, GSL_PREC_DOUBLE);
esl_stopwatch_Stop(w);
printf(" GSL takes: %g sec\n", w->user / (double) gsl_iterations);
gsl_matrix_free(Qg);
gsl_matrix_free(Pg);
#endif /*HAVE_LIBGSL*/
esl_dmatrix_Destroy(Q);
esl_dmatrix_Destroy(P);
esl_stopwatch_Destroy(w);
return 0;
}
static int
utest_XPairIdMx(ESL_ALPHABET *abc, char **as, ESL_DSQ **ax, int N)
{
ESL_DMATRIX *S, *S2;
int i, j;
if (esl_dst_XPairIdMx(abc, ax, N, &S) != eslOK) abort();
if (esl_dst_CPairIdMx(as, N, &S2) != eslOK) abort();
for (i = 0; i < N; i++)
for (j = i; j < N; j++)
if (fabs(S->mx[i][j] - S2->mx[j][i]) > 0.01) abort();
esl_dmatrix_Destroy(S);
esl_dmatrix_Destroy(S2);
return eslOK;
}
/* Function: p7_builder_SetScoreSystem()
* Synopsis: Initialize score system for single sequence queries.
*
* Purpose: Initialize the builder <bld> to be able to parameterize
* single sequence queries, using a substitution matrix
* from a file.
*
* Read a standard substitution score matrix from file
* <mxfile>. If <mxfile> is <NULL>, default to BLOSUM62
* scores. If <mxfile> is "-", read score matrix from
* <stdin> stream. If <env> is non-<NULL> and <mxfile> is
* not found in the current working directory, look for
* <mxfile> in colon-delimited directory list contained in
* environment variable <env>.
*
* Set the gap-open and gap-extend probabilities to
* <popen>, <pextend>, respectively.
*
* Use background residue frequencies in the null model
* <bg> to convert substitution matrix scores to
* conditional probability parameters.
*
* Args: bld - <P7_BUILDER> to initialize
* mxfile - score matrix file to use, or NULL for BLOSUM62 default
* env - env variable containing directory list where <mxfile> may reside
* popen - gap open probability
* pextend - gap extend probability
* bg - null model, containing background frequencies
*
* Returns: <eslOK> on success.
*
* <eslENOTFOUND> if <mxfile> can't be found or opened, even
* in any of the directories specified by the <env> variable.
*
* <eslEINVAL> if the score matrix can't be converted into
* conditional probabilities; for example, if it has no valid
* solution for <lambda>.
*
* On either error, <bld->errbuf> contains a useful error message
* for the user.
*
* Throws: <eslEMEM> on allocation failure.
*/
int
p7_builder_SetScoreSystem(P7_BUILDER *bld, const char *mxfile, const char *env, double popen, double pextend, P7_BG *bg)
{
ESL_FILEPARSER *efp = NULL;
double *f = NULL;
double slambda;
int status;
bld->errbuf[0] = '\0';
/* If a score system is already set, delete it. */
if (bld->S != NULL) esl_scorematrix_Destroy(bld->S);
if (bld->Q != NULL) esl_dmatrix_Destroy(bld->Q);
/* Get the scoring matrix */
if ((bld->S = esl_scorematrix_Create(bld->abc)) == NULL) { status = eslEMEM; goto ERROR; }
if (mxfile == NULL)
{
if (bld->abc->type == eslAMINO) {
if ((status = esl_scorematrix_Set("BLOSUM62", bld->S)) != eslOK) goto ERROR;
} else {
if ((status = esl_scorematrix_Set("DNA1", bld->S)) != eslOK) goto ERROR;
}
}
else
{
if ((status = esl_fileparser_Open(mxfile, env, &efp)) != eslOK) ESL_XFAIL(status, bld->errbuf, "Failed to find or open matrix file %s", mxfile);
if ((status = esl_scorematrix_Read(efp, bld->abc, &(bld->S))) != eslOK) ESL_XFAIL(status, bld->errbuf, "Failed to read matrix from %s:\n%s", mxfile, efp->errbuf);
esl_fileparser_Close(efp);
efp = NULL;
}
/* A wasteful conversion of the HMMER single-precision background probs to Easel double-prec */
ESL_ALLOC(f, sizeof(double) * bg->abc->K);
esl_vec_F2D(bg->f, bg->abc->K, f);
/* Backcalculate joint probability matrix Q, given scores S and background freqs bg->f. */
status = esl_scorematrix_ProbifyGivenBG(bld->S, f, f, &slambda, &(bld->Q));
if (status == eslEINVAL) ESL_XFAIL(eslEINVAL, bld->errbuf, "input score matrix %s has no valid solution for lambda", mxfile);
else if (status == eslENOHALT) ESL_XFAIL(eslEINVAL, bld->errbuf, "failed to solve input score matrix %s for lambda: are you sure it's valid?", mxfile);
else if (status != eslOK) ESL_XFAIL(eslEINVAL, bld->errbuf, "unexpected error in solving input score matrix %s for probability parameters", mxfile);
/* Convert joint probabilities P(ab) to conditionals P(b|a) */
esl_scorematrix_JointToConditionalOnQuery(bld->abc, bld->Q);
bld->popen = popen;
bld->pextend = pextend;
free(f);
return eslOK;
ERROR:
if (efp) esl_fileparser_Close(efp);
if (f) free(f);
return status;
}
/* Function: p7_builder_Destroy()
* Synopsis: Free a <P7_BUILDER>
*
* Purpose: Frees a <P7_BUILDER> object.
*/
void
p7_builder_Destroy(P7_BUILDER *bld)
{
if (bld == NULL) return;
if (bld->prior != NULL) p7_prior_Destroy(bld->prior);
if (bld->r != NULL) esl_randomness_Destroy(bld->r);
if (bld->Q != NULL) esl_dmatrix_Destroy(bld->Q);
if (bld->S != NULL) esl_scorematrix_Destroy(bld->S);
free(bld);
return;
}
static int
utest_XJukesCantorMx(ESL_ALPHABET *abc, char **as, ESL_DSQ **ax, int N)
{
ESL_DMATRIX *D, *D2, *V, *V2;
int i, j;
if (esl_dst_XJukesCantorMx(abc, ax, N, &D, &V) != eslOK) abort();
if (esl_dst_CJukesCantorMx(abc->K, as, N, &D2, &V2) != eslOK) abort();
for (i = 0; i < N; i++)
for (j = i; j < N; j++)
{
if (fabs(D->mx[i][j] - D2->mx[j][i]) > 0.01) abort();
if (fabs(V->mx[i][j] - V2->mx[j][i]) > 0.01) abort();
}
esl_dmatrix_Destroy(D);
esl_dmatrix_Destroy(D2);
esl_dmatrix_Destroy(V);
esl_dmatrix_Destroy(V2);
return eslOK;
}
int
main(void)
{
char errbuf[eslERRBUFSIZE];
char *alphabet = "ACDEFGHIKLMNPQRSTVWY";
ESL_DMATRIX *Q = NULL;
ESL_DMATRIX *P = NULL;
gsl_matrix *Qg = NULL;
gsl_matrix *Pg = NULL;
ESL_DMATRIX *Pge = NULL;
double t = 15.0;
if ((Q = esl_dmatrix_Create(20, 20)) == NULL) esl_fatal("malloc failed");
if ((P = esl_dmatrix_Create(20, 20)) == NULL) esl_fatal("malloc failed");
if (esl_rmx_SetWAG(Q, NULL) != eslOK) esl_fatal("_SetWAG() failed");
if (esl_rmx_ValidateQ(Q, 0.0001, errbuf) != eslOK) esl_fatal("Q validation failed: %s", errbuf);
if (esl_dmx_Exp(Q, t, P) != eslOK) esl_fatal("matrix exponentiation failed");
if (esl_rmx_ValidateP(P, 0.0001, errbuf) != eslOK) esl_fatal("P validation failed: %s", errbuf);
if (esl_dmx_MorphGSL(Q, &Qg) != eslOK) esl_fatal("morph to gsl_matrix failed");
if ((Pg = gsl_matrix_alloc(20, 20)) == NULL) esl_fatal("gsl alloc failed");
gsl_matrix_scale(Qg, t);
if (gsl_linalg_exponential_ss(Qg, Pg, GSL_PREC_DOUBLE) != 0) esl_fatal("gsl's exponentiation failed");
if (esl_dmx_UnmorphGSL(Pg, &Pge) != eslOK) esl_fatal("morph from gsl_matrix failed");
esl_dmatrix_Dump(stdout, P, alphabet, alphabet);
if (esl_dmatrix_Compare(Pge, P, 0.00001) != eslOK) esl_fatal("whoops, different answers.");
esl_dmatrix_Destroy(Q);
esl_dmatrix_Destroy(P);
esl_dmatrix_Destroy(Pge);
gsl_matrix_free(Qg);
gsl_matrix_free(Pg);
return 0;
}
/* Function: esl_dst_XJukesCantorMx()
* Synopsis: NxN Jukes/Cantor distance matrix for N aligned digital seqs.
* Incept: SRE, Thu Apr 27 08:38:08 2006 [New York City]
*
* Purpose: Given a digitized multiple sequence alignment <ax>,
* consisting of <nseq> aligned digital sequences in
* bioalphabet <abc>, calculate a symmetric Jukes/Cantor
* pairwise distance matrix for all sequence pairs;
* optionally return the distance matrix in <ret_D> and
* a matrix of the large-sample variances for those ML distance
* estimates in <ret_V>.
*
* Infinite distances (and variances) are possible. They
* are represented as <HUGE_VAL> in <D> and <V>. Caller must
* be prepared to deal with them as appropriate.
*
* Args: abc - bioalphabet for <aseq>
* ax - aligned digital sequences [0.nseq-1][1..L]
* nseq - number of aseqs
* opt_D - optRETURN: [0..nseq-1]x[0..nseq-1] symmetric distance mx
* opt_V - optRETURN: matrix of variances.
*
* Returns: <eslOK> on success. <D> (and optionally <V>) contain the
* distance matrix (and variances). Caller frees these with
* <esl_dmatrix_Destroy()>.
*
* Throws: <eslEINVAL> if any pair of sequences have differing lengths
* (and thus cannot have been properly aligned).
* <eslEDIVZERO> if some pair of sequences had no aligned
* residues. On failure, <D> and <V> are both returned <NULL>
* and state of inputs is unchanged.
*/
int
esl_dst_XJukesCantorMx(const ESL_ALPHABET *abc, ESL_DSQ **ax, int nseq,
ESL_DMATRIX **opt_D, ESL_DMATRIX **opt_V)
{
ESL_DMATRIX *D = NULL;
ESL_DMATRIX *V = NULL;
int status;
int i,j;
if (( D = esl_dmatrix_Create(nseq, nseq) ) == NULL) goto ERROR;
if (( V = esl_dmatrix_Create(nseq, nseq) ) == NULL) goto ERROR;
for (i = 0; i < nseq; i++)
{
D->mx[i][i] = 0.;
V->mx[i][i] = 0.;
for (j = i+1; j < nseq; j++)
{
status = esl_dst_XJukesCantor(abc, ax[i], ax[j],
&(D->mx[i][j]), &(V->mx[i][j]));
if (status != eslOK)
ESL_XEXCEPTION(status, "J/C calculation failed at digital aseqs %d,%d", i,j);
D->mx[j][i] = D->mx[i][j];
V->mx[j][i] = V->mx[i][j];
}
}
if (opt_D != NULL) *opt_D = D; else esl_dmatrix_Destroy(D);
if (opt_V != NULL) *opt_V = V; else esl_dmatrix_Destroy(V);
return eslOK;
ERROR:
if (D != NULL) esl_dmatrix_Destroy(D);
if (V != NULL) esl_dmatrix_Destroy(V);
if (opt_D != NULL) *opt_D = NULL;
if (opt_V != NULL) *opt_V = NULL;
return status;
}
static void
utest_SetWAG(void)
{
char errbuf[eslERRBUFSIZE];
ESL_DMATRIX *Q = NULL;
ESL_DMATRIX *P = NULL;
double t = 50.0; /* sufficiently large to drive e^tQ to stationarity */
double pi[20];
int i;
if ((Q = esl_dmatrix_Create(20, 20)) == NULL) esl_fatal("malloc failed");
if ((P = esl_dmatrix_Create(20, 20)) == NULL) esl_fatal("malloc failed");
/* This tests that exponentiating WAG gives a stable conditional
* probability matrix solution. (It doesn't particularly test that
* WAG was set correctly, but how could we have screwed that up?)
*/
if (esl_rmx_SetWAG(Q, NULL) != eslOK) esl_fatal("_SetWAG() failed");
if (esl_dmx_Exp(Q, t, P) != eslOK) esl_fatal("matrix exponentiation failed");
if (esl_rmx_ValidateP(P, 1e-7, errbuf) != eslOK) esl_fatal("P validation failed: %s", errbuf);
if (esl_rmx_ValidateQ(Q, 1e-7, errbuf) != eslOK) esl_fatal("Q validation failed: %s", errbuf);
/* This tests setting WAG to different stationary pi's than default,
* then tests that exponentiating to large t reaches those stationaries.
*/
esl_vec_DSet(pi, 20, 0.05);
if (esl_rmx_SetWAG(Q, pi) != eslOK) esl_fatal("_SetWAG() failed");
if (esl_dmx_Exp(Q, t, P) != eslOK) esl_fatal("matrix exponentiation failed");
if (esl_rmx_ValidateP(P, 1e-7, errbuf) != eslOK) esl_fatal("P validation failed: %s", errbuf);
if (esl_rmx_ValidateQ(Q, 1e-7, errbuf) != eslOK) esl_fatal("Q validation failed: %s", errbuf);
for (i = 0; i < 20; i++)
if (esl_vec_DCompare(P->mx[i], pi, 20, 1e-7) != eslOK) esl_fatal("P didn't converge to right pi's");
esl_dmatrix_Destroy(Q);
esl_dmatrix_Destroy(P);
return;
}
/* Function: p7_builder_LoadScoreSystem()
* Synopsis: Load a standard score system for single sequence queries.
*
* Purpose: Initialize the builder <bld> to be able to parameterize
* single sequence queries, using the standard (built-in) score
* matrix named <mx>.
*
* Available score matrices <mx> include PAM30, 70, 120, and 240;
* and BLOSUM45, 50, 62, 80, and 90. See <esl_scorematrix.c>.
*
* Set the gap-open and gap-extend probabilities to
* <popen>, <pextend>, respectively.
*
* Use background residue frequencies in the null model
* <bg> to convert substitution matrix scores to
* conditional probability parameters.
*
* Args: bld - <P7_BUILDER> to initialize
* matrix - score matrix file to use
* popen - gap open probability
* pextend - gap extend probability
* bg - null model, containing background frequencies
*
* Returns: <eslOK> on success.
*
* <eslENOTFOUND> if <mxfile> can't be found or opened, even
* in any of the directories specified by the <env> variable.
*
* <eslEINVAL> if the score matrix can't be converted into
* conditional probabilities; for example, if it has no valid
* solution for <lambda>.
*
* On either error, <bld->errbuf> contains a useful error message
* for the user.
*
* Throws: <eslEMEM> on allocation failure.
*/
int
p7_builder_LoadScoreSystem(P7_BUILDER *bld, const char *matrix, double popen, double pextend, P7_BG *bg)
{
double *f = NULL;
double slambda;
int status;
bld->errbuf[0] = '\0';
/* If a score system is already set, delete it. */
if (bld->S != NULL) esl_scorematrix_Destroy(bld->S);
if (bld->Q != NULL) esl_dmatrix_Destroy(bld->Q);
/* Get the scoring matrix */
if ((bld->S = esl_scorematrix_Create(bld->abc)) == NULL) { status = eslEMEM; goto ERROR; }
status = esl_scorematrix_Set(matrix, bld->S);
if (status == eslENOTFOUND) ESL_XFAIL(status, bld->errbuf, "no matrix named %s is available as a built-in", matrix);
else if (status != eslOK) ESL_XFAIL(status, bld->errbuf, "failed to set score matrix %s as a built-in", matrix);
/* A wasteful conversion of the HMMER single-precision background probs to Easel double-prec */
ESL_ALLOC(f, sizeof(double) * bg->abc->K);
esl_vec_F2D(bg->f, bg->abc->K, f);
/* Backcalculate joint probability matrix Q, given scores S and background freqs bg->f. */
/* Failures shouldn't happen here: these are standard matrices. */
status = esl_scorematrix_ProbifyGivenBG(bld->S, f, f, &slambda, &(bld->Q));
if (status == eslEINVAL) ESL_XFAIL(eslEINVAL, bld->errbuf, "built-in score matrix %s has no valid solution for lambda", matrix);
else if (status == eslENOHALT) ESL_XFAIL(eslEINVAL, bld->errbuf, "failed to solve score matrix %s for lambda", matrix);
else if (status != eslOK) ESL_XFAIL(eslEINVAL, bld->errbuf, "unexpected error in solving score matrix %s for probability parameters", matrix);
/* Convert joint probabilities P(ab) to conditionals P(b|a) */
esl_scorematrix_JointToConditionalOnQuery(bld->abc, bld->Q);
bld->popen = popen;
bld->pextend = pextend;
free(f);
return eslOK;
ERROR:
if (f) free(f);
return status;
}
static void
utest_Diagonalization(void)
{
ESL_DMATRIX *P = NULL;
ESL_DMATRIX *P2 = NULL;
ESL_DMATRIX *C = NULL;
ESL_DMATRIX *D = NULL;
double *lambda = NULL; /* eigenvalues */
ESL_DMATRIX *U = NULL; /* left eigenvectors */
ESL_DMATRIX *Ui = NULL; /* inverse of U */
int i,j;
/* Create a J/C probability matrix for t=1:
* 1/4 + 3/4 e^{-4/3 at}
* 1/4 - 1/4 e^{-4/3 at}
*/
if ((P = esl_dmatrix_Create(4, 4)) == NULL) esl_fatal("malloc failed");
if ((C = esl_dmatrix_Create(4, 4)) == NULL) esl_fatal("malloc failed");
if ((Ui = esl_dmatrix_Create(4, 4)) == NULL) esl_fatal("malloc failed");
if ((D = esl_dmatrix_Create(4, 4)) == NULL) esl_fatal("malloc failed");
if ((P2 = esl_dmatrix_Create(4, 4)) == NULL) esl_fatal("malloc failed");
for (i = 0; i < 4; i++)
for (j = 0; j < 4; j++)
if (i == j) P->mx[i][j] = 0.25 + 0.75 * exp(-4./3.);
else P->mx[i][j] = 0.25 - 0.25 * exp(-4./3.);
/* Diagonalize it
*/
if (esl_dmx_Diagonalize(P, &lambda, NULL, &U, NULL) != eslOK) esl_fatal("diagonalization failed");
/* Calculate P^k by U [diag(lambda_i)]^k U^{-1}
*/
esl_dmatrix_SetZero(D);
for (i = 0; i < P->n; i++) D->mx[i][i] = lambda[i];
esl_dmx_Invert(U, Ui);
esl_dmx_Multiply(U, D, C);
esl_dmx_Multiply(C, Ui, P2);
if (esl_dmatrix_Compare(P, P2, 1e-7) != eslOK) esl_fatal("diagonalization unit test failed");
free(lambda);
esl_dmatrix_Destroy(P2);
esl_dmatrix_Destroy(Ui);
esl_dmatrix_Destroy(U);
esl_dmatrix_Destroy(D);
esl_dmatrix_Destroy(C);
esl_dmatrix_Destroy(P);
return;
}
static int
utest_CPairIdMx(char **as, int N)
{
ESL_DMATRIX *S;
int i,j;
double pid;
if (esl_dst_CPairIdMx(as, N, &S) != eslOK) abort();
for (i = 0; i < N; i++)
if (S->mx[i][i] != 1.0) abort();
pid = 0.;
for (i = 3; i < N; i++)
for (j = i+1; j < N; j++)
pid += S->mx[i][j];
pid /= (double) ((N-3) * (N-4) / 2); /* first 3 don't count */
if (pid < 0.15 || pid > 0.35) abort(); /* should be 0.25 */
esl_dmatrix_Destroy(S);
return eslOK;
}
static int
utest_CDiffMx(char **as, int N)
{
ESL_DMATRIX *D;
int i,j;
double diff;
if (esl_dst_CDiffMx(as, N, &D) != eslOK) abort();
for (i = 0; i < N; i++)
if (D->mx[i][i] != 0.0) abort();
diff = 0.;
for (i = 3; i < N; i++)
for (j = i+1; j < N; j++)
diff += D->mx[i][j];
diff /= (double) ((N-3) * (N-4) / 2); /* first 3 don't count */
if (diff < 0.65 || diff > 0.85) abort(); /* should be 0.75 */
esl_dmatrix_Destroy(D);
return eslOK;
}
/* Function: esl_dmatrix_CreateUpper()
* Incept: SRE, Wed Feb 28 08:45:45 2007 [Janelia]
*
* Purpose: Creates a packed upper triangular matrix of <n> rows and
* <n> columns. Caller may only access cells $i \leq j$.
* Cells $i > j$ are not stored and are implicitly 0.
*
* Not all matrix operations in Easel can work on packed
* upper triangular matrices.
*
* Returns: a pointer to a new <ESL_DMATRIX> object of type
* <eslUPPER>. Caller frees with <esl_dmatrix_Destroy()>.
*
* Throws: <NULL> if allocation fails.
*
* Xref: J1/10
*/
ESL_DMATRIX *
esl_dmatrix_CreateUpper(int n)
{
int status;
ESL_DMATRIX *A = NULL;
int r; /* counter over rows */
int nc; /* cell counter */
/* matrix structure allocation */
ESL_ALLOC(A, sizeof(ESL_DMATRIX));
A->mx = NULL;
A->n = n;
A->m = n;
/* n row ptrs */
ESL_ALLOC(A->mx, sizeof(double *) * n);
A->mx[0] = NULL;
/* cell storage */
ESL_ALLOC(A->mx[0], sizeof(double) * n * (n+1) / 2);
/* row pointers set in a tricksy overlapping way, so
* mx[i][j] access works normally but only i<=j are valid.
* xref J1/10.
*/
nc = n; /* nc is the number of valid cells assigned to rows so far */
for (r = 1; r < n; r++) {
A->mx[r] = A->mx[0] + nc - r; /* -r overlaps this row w/ previous row */
nc += n-r;
}
A->type = eslUPPER;
A->ncells = n * (n+1) / 2;
return A;
ERROR:
esl_dmatrix_Destroy(A);
return NULL;
}
int
main(int argc, char **argv)
{
ESL_GETOPTS *go = NULL;
char *keyfile = NULL;
char *tabfile = NULL;
ESL_KEYHASH *kh = esl_keyhash_Create();
int nkeys = 0;
ESL_DMATRIX *D = NULL;
ESL_TREE *T = NULL;
go = esl_getopts_Create(options);
if (esl_opt_ProcessCmdline(go, argc, argv) != eslOK) cmdline_failure(argv[0], go, "Failed to parse command line: %s\n", go->errbuf);
if (esl_opt_VerifyConfig(go) != eslOK) cmdline_failure(argv[0], go, "Error in app configuration: %s\n", go->errbuf);
if (esl_opt_GetBoolean(go, "-h") ) cmdline_help (argv[0], go);
if (esl_opt_ArgNumber(go) != 2) cmdline_failure(argv[0], go, "Incorrect number of command line arguments.\n");
keyfile = esl_opt_GetArg(go, 1);
tabfile = esl_opt_GetArg(go, 2);
read_keyfile(go, keyfile, kh);
nkeys = esl_keyhash_GetNumber(kh);
D = esl_dmatrix_Create(nkeys, nkeys);
read_tabfile(go, tabfile, kh, D);
esl_tree_SingleLinkage(D, &T);
//esl_tree_WriteNewick(stdout, T);
output_clusters(go, T, kh);
esl_tree_Destroy(T);
esl_dmatrix_Destroy(D);
esl_keyhash_Destroy(kh);
esl_getopts_Destroy(go);
return 0;
}
int
main(int argc, char **argv)
{
char *filename = argv[1];
FILE *fp = NULL;
ESL_DMATRIX *E = NULL;
double *pi = NULL;
int i,j,n;
E = esl_dmatrix_Create(20, 20);
pi = malloc(20 * sizeof(double));
if ((fp = fopen(filename, "r")) == NULL) esl_fatal("open failed");
if (esl_paml_ReadE(fp, E, pi) != eslOK) esl_fatal("parse failed");
n = 1;
for (i = 1; i < 20; i++)
for (j = 0; j < i; j++)
{
printf("%8.6f, ", E->mx[i][j]);
if (n++ == 10) { puts(""); n=1; }
}
puts("");
n = 1;
for (i = 0; i < 20; i++)
{
printf("%8.6f, ", pi[i]);
if (n++ == 10) { puts(""); n=1; }
}
fclose(fp);
free(pi);
esl_dmatrix_Destroy(E);
return 0;
}
int
main(int argc, char **argv)
{
ESL_ALPHABET *abc = NULL; /* sequence alphabet */
ESL_GETOPTS *go = NULL; /* command line processing */
ESL_RANDOMNESS *r = NULL; /* source of randomness */
P7_HMM *hmm = NULL; /* sampled HMM to emit from */
P7_HMM *core = NULL; /* safe copy of the HMM, before config */
P7_BG *bg = NULL; /* null model */
ESL_SQ *sq = NULL; /* sampled sequence */
P7_TRACE *tr = NULL; /* sampled trace */
P7_PROFILE *gm = NULL; /* profile */
int i,j;
int i1,i2;
int k1,k2;
int iseq;
FILE *fp = NULL;
double expected;
int do_ilocal;
char *hmmfile = NULL;
int nseq;
int do_swlike;
int do_ungapped;
int L;
int M;
int do_h2;
char *ipsfile = NULL;
char *kpsfile = NULL;
ESL_DMATRIX *imx = NULL;
ESL_DMATRIX *kmx = NULL;
ESL_DMATRIX *iref = NULL; /* reference matrix: expected i distribution under ideality */
int Lbins;
int status;
char errbuf[eslERRBUFSIZE];
/*****************************************************************
* Parse the command line
*****************************************************************/
go = esl_getopts_Create(options);
if (esl_opt_ProcessCmdline(go, argc, argv) != eslOK) esl_fatal("Failed to parse command line: %s\n", go->errbuf);
if (esl_opt_VerifyConfig(go) != eslOK) esl_fatal("Failed to parse command line: %s\n", go->errbuf);
if (esl_opt_GetBoolean(go, "-h") == TRUE) {
puts(usage);
puts("\n where options are:\n");
esl_opt_DisplayHelp(stdout, go, 0, 2, 80); /* 0=all docgroups; 2 = indentation; 80=textwidth*/
return eslOK;
}
do_ilocal = esl_opt_GetBoolean(go, "-i");
hmmfile = esl_opt_GetString (go, "-m");
nseq = esl_opt_GetInteger(go, "-n");
do_swlike = esl_opt_GetBoolean(go, "-s");
do_ungapped = esl_opt_GetBoolean(go, "-u");
L = esl_opt_GetInteger(go, "-L");
M = esl_opt_GetInteger(go, "-M");
do_h2 = esl_opt_GetBoolean(go, "-2");
ipsfile = esl_opt_GetString (go, "--ips");
kpsfile = esl_opt_GetString (go, "--kps");
if (esl_opt_ArgNumber(go) != 0) {
puts("Incorrect number of command line arguments.");
printf("Usage: %s [options]\n", argv[0]);
return eslFAIL;
}
r = esl_randomness_CreateFast(0);
if (hmmfile != NULL)
{ /* Read the HMM (and get alphabet from it) */
P7_HMMFILE *hfp = NULL;
status = p7_hmmfile_OpenE(hmmfile, NULL, &hfp, errbuf);
if (status == eslENOTFOUND) p7_Fail("File existence/permissions problem in trying to open HMM file %s.\n%s\n", hmmfile, errbuf);
else if (status == eslEFORMAT) p7_Fail("File format problem in trying to open HMM file %s.\n%s\n", hmmfile, errbuf);
else if (status != eslOK) p7_Fail("Unexpected error %d in opening HMM file %s.\n%s\n", status, hmmfile, errbuf);
if ((status = p7_hmmfile_Read(hfp, &abc, &hmm)) != eslOK) {
if (status == eslEOD) esl_fatal("read failed, HMM file %s may be truncated?", hmmfile);
else if (status == eslEFORMAT) esl_fatal("bad file format in HMM file %s", hmmfile);
else if (status == eslEINCOMPAT) esl_fatal("HMM file %s contains different alphabets", hmmfile);
else esl_fatal("Unexpected error in reading HMMs");
}
M = hmm->M;
p7_hmmfile_Close(hfp);
}
else
{ /* Or sample the HMM (create alphabet first) */
abc = esl_alphabet_Create(eslAMINO);
if (do_ungapped) p7_hmm_SampleUngapped(r, M, abc, &hmm);
else if (do_swlike) p7_hmm_SampleUniform (r, M, abc, 0.05, 0.5, 0.05, 0.2, &hmm); /* tmi, tii, tmd, tdd */
else p7_hmm_Sample (r, M, abc, &hmm);
}
Lbins = M;
imx = esl_dmatrix_Create(Lbins, Lbins);
iref = esl_dmatrix_Create(Lbins, Lbins);
kmx = esl_dmatrix_Create(M, M);
esl_dmatrix_SetZero(imx);
esl_dmatrix_SetZero(iref);
esl_dmatrix_SetZero(kmx);
tr = p7_trace_Create();
sq = esl_sq_CreateDigital(abc);
bg = p7_bg_Create(abc);
core = p7_hmm_Clone(hmm);
if (do_h2) {
gm = p7_profile_Create(hmm->M, abc);
p7_H2_ProfileConfig(hmm, bg, gm, p7_UNILOCAL);
} else {
gm = p7_profile_Create(hmm->M, abc);
p7_ProfileConfig(hmm, bg, gm, L, p7_UNILOCAL);
if (p7_hmm_Validate (hmm, NULL, 0.0001) != eslOK) esl_fatal("whoops, HMM is bad!");
if (p7_profile_Validate(gm, NULL, 0.0001) != eslOK) esl_fatal("whoops, profile is bad!");
}
/* Sample endpoints.
* Also sample an ideal reference distribution for i endpoints. i
* endpoints are prone to discretization artifacts, when emitted
* sequences have varying lengths. Taking log odds w.r.t. an ideal
* reference that is subject to the same discretization artifacts
* cancels out the effect.
*/
for (iseq = 0; iseq < nseq; iseq++)
{
if (do_ilocal) ideal_local_endpoints (r, core, sq, tr, Lbins, &i1, &i2, &k1, &k2);
else profile_local_endpoints(r, core, gm, sq, tr, Lbins, &i1, &i2, &k1, &k2);
imx->mx[i1-1][i2-1] += 1.;
kmx->mx[k1-1][k2-1] += 1.;
/* reference distribution for i */
ideal_local_endpoints (r, core, sq, tr, Lbins, &i1, &i2, &k1, &k2);
iref->mx[i1-1][i2-1] += 1.;
}
/* Adjust both mx's to log_2(obs/exp) ratio */
printf("Before normalization/log-odds:\n");
printf(" i matrix values range from %f to %f\n", dmx_upper_min(imx), dmx_upper_max(imx));
printf(" k matrix values range from %f to %f\n", dmx_upper_min(kmx), dmx_upper_max(kmx));
printf("iref matrix values range from %f to %f\n", dmx_upper_min(iref), dmx_upper_max(iref));
expected = (double) nseq * 2. / (double) (M*(M+1));
for (i = 0; i < kmx->m; i++)
for (j = i; j < kmx->n; j++)
kmx->mx[i][j] = log(kmx->mx[i][j] / expected) / log(2.0);
for (i = 0; i < imx->m; i++)
for (j = i; j < imx->m; j++)
if (iref->mx[i][j] == 0. && imx->mx[i][j] == 0.)
imx->mx[i][j] = 0.;
else if (iref->mx[i][j] == 0.)
imx->mx[i][j] = eslINFINITY;
else if (imx->mx[i][j] == 0.)
imx->mx[i][j] = -eslINFINITY;
else
imx->mx[i][j] = log(imx->mx[i][j] / iref->mx[i][j]) / log(2.0);
/* Print ps files */
if (kpsfile != NULL) {
if ((fp = fopen(kpsfile, "w")) == NULL) esl_fatal("Failed to open output postscript file %s", kpsfile);
dmx_Visualize(fp, kmx, -4., 5.);
fclose(fp);
}
if (ipsfile != NULL) {
if ((fp = fopen(ipsfile, "w")) == NULL) esl_fatal("Failed to open output postscript file %s", ipsfile);
dmx_Visualize(fp, imx, -4., 5.);
/* dmx_Visualize(fp, imx, dmx_upper_min(imx), dmx_upper_max(imx)); */
fclose(fp);
}
printf("After normalization/log-odds:\n");
printf("i matrix values range from %f to %f\n", dmx_upper_min(imx), dmx_upper_max(imx));
printf("k matrix values range from %f to %f\n", dmx_upper_min(kmx), dmx_upper_max(kmx));
p7_profile_Destroy(gm);
p7_bg_Destroy(bg);
p7_hmm_Destroy(core);
p7_hmm_Destroy(hmm);
p7_trace_Destroy(tr);
esl_sq_Destroy(sq);
esl_dmatrix_Destroy(imx);
esl_dmatrix_Destroy(kmx);
esl_alphabet_Destroy(abc);
esl_randomness_Destroy(r);
esl_getopts_Destroy(go);
return eslOK;
}
/* A: nxn real matrix
* ret_Er: RETURN: vector of eigenvalues, real part, allocated 0..n-1
* ret_Ei: RETURN: vector of eigenvalues, imaginary part, allocated 0..n-1
* ret_VL: RETURN: left eigenvectors
* ret_VR: RETURN: right eigenvectors
*/
int
esl_lapack_dgeev(ESL_DMATRIX *A, double **ret_Er, double **ret_Ei, ESL_DMATRIX **ret_VL, ESL_DMATRIX **ret_VR)
{
double *Er = NULL;
double *Ei = NULL;
ESL_DMATRIX *VL = NULL;
ESL_DMATRIX *VR = NULL;
double *work = NULL;
char jobvl, jobvr;
int lda;
int ldvl, ldvr;
int lwork;
int info;
int status;
if ((VL = esl_dmatrix_Create(A->n,A->n)) == NULL) { status = eslEMEM; goto ERROR; }
if ((VR = esl_dmatrix_Create(A->n,A->n)) == NULL) { status = eslEMEM; goto ERROR; }
ESL_ALLOC(Er, sizeof(double) * A->n);
ESL_ALLOC(Ei, sizeof(double) * A->n);
ESL_ALLOC(work, sizeof(double) * 4 * A->n);
jobvl = (ret_VL == NULL) ? 'N' : 'V'; /* do we want left eigenvectors? */
jobvr = (ret_VR == NULL) ? 'N' : 'V'; /* do we want right eigenvectors? */
lda = A->n;
ldvl = A->n;
ldvr = A->n;
lwork = 4*A->n;
/* Fortran convention is colxrow, not rowxcol; so transpose
* A before passing it to a Fortran routine.
*/
esl_dmx_Transpose(A);
/* The actual Fortran77 interface call to LAPACK.
* All args must be passed by reference.
* Fortran 2D arrays are 1D: so pass the A[0] part of a DSMX.
*/
dgeev_(&jobvl, &jobvr, &(A->n), A->mx[0], &lda, Er, Ei, VL->mx[0], &ldvl, VR->mx[0], &ldvr, work, &lwork, &info);
/* Now, VL, VR are transposed (col x row), so transpose them back to
* C convention.
*/
esl_dmx_Transpose(VL);
esl_dmx_Transpose(VR);
if (ret_VL != NULL) *ret_VL = VL; else esl_dmatrix_Destroy(VL);
if (ret_VR != NULL) *ret_VR = VR; else esl_dmatrix_Destroy(VR);
if (ret_Er != NULL) *ret_Er = Er; else free(Er);
if (ret_Ei != NULL) *ret_Ei = Ei; else free(Ei);
free(work);
return eslOK;
ERROR:
if (ret_VL != NULL) *ret_VL = NULL;
if (ret_VR != NULL) *ret_VR = NULL;
if (ret_Er != NULL) *ret_Er = NULL;
if (ret_Ei != NULL) *ret_Ei = NULL;
if (VL != NULL) free(VL);
if (VR != NULL) free(VR);
if (Er != NULL) free(Er);
if (Ei != NULL) free(Ei);
if (work != NULL) free(work);
return status;
}
int
main(int argc, char **argv)
{
ESL_GETOPTS *go = p7_CreateDefaultApp(options, 2, argc, argv, banner, usage);
ESL_ALPHABET *abc = esl_alphabet_Create(eslAMINO);
char *hmmfile = esl_opt_GetArg(go, 1);
char *qfile = esl_opt_GetArg(go, 2);
ESL_SQ *qsq = esl_sq_CreateDigital(abc);
ESL_SQFILE *qfp = NULL;
FILE *hmmfp = NULL;
ESL_SCOREMATRIX *S = esl_scorematrix_Create(abc);
ESL_DMATRIX *Q = NULL;
P7_BG *bg = p7_bg_Create(abc);
P7_HMM *hmm = NULL;
double *fa = NULL;
double popen = esl_opt_GetReal (go, "-q");
double pextend = esl_opt_GetReal (go, "-r");
char *mxfile = esl_opt_GetString(go, "-m");
char errbuf[eslERRBUFSIZE];
double slambda;
int a,b;
int status;
/* Reverse engineer a scoring matrix to obtain conditional prob's
* that we'll use for the single-seq query HMM. Because score mx is
* symmetric, we can set up P[a][b] = P(b | a), so we can use the
* matrix rows as HMM match emission vectors. This means dividing
* the joint probs through by f_a.
*/
if (mxfile == NULL) {
if (esl_scorematrix_Set("BLOSUM62", S) != eslOK) esl_fatal("failed to set BLOSUM62 scores");
} else {
ESL_FILEPARSER *efp = NULL;
if ( esl_fileparser_Open(mxfile, NULL, &efp) != eslOK) esl_fatal("failed to open score file %s", mxfile);
if ( esl_scorematrix_Read(efp, abc, &S) != eslOK) esl_fatal("failed to read matrix from %s", mxfile);
esl_fileparser_Close(efp);
}
/* A wasteful conversion of the HMMER single-precision background probs to Easel double-prec */
ESL_ALLOC(fa, sizeof(double) * bg->abc->K);
esl_vec_F2D(bg->f, bg->abc->K, fa);
/* Backcalculate joint probabilities Q, given score matrix S and background frequencies fa */
status = esl_scorematrix_ProbifyGivenBG(S, fa, fa, &slambda, &Q);
if (status == eslEINVAL) esl_fatal("built-in score matrix %s has no valid solution for lambda", matrix);
else if (status == eslENOHALT) esl_fatal("failed to solve score matrix %s for lambda", matrix);
else if (status != eslOK) esl_fatal("unexpected error in solving score matrix %s for probability parameters", matrix);
esl_scorematrix_JointToConditionalOnQuery(abc, Q);
/* Open the query sequence file in FASTA format */
status = esl_sqfile_Open(qfile, eslSQFILE_FASTA, NULL, &qfp);
if (status == eslENOTFOUND) esl_fatal("No such file %s.", qfile);
else if (status == eslEFORMAT) esl_fatal("Format of %s unrecognized.", qfile);
else if (status == eslEINVAL) esl_fatal("Can't autodetect stdin or .gz.");
else if (status != eslOK) esl_fatal("Open of %s failed, code %d.", qfile, status);
/* Open the output HMM file */
if ((hmmfp = fopen(hmmfile, "w")) == NULL) esl_fatal("Failed to open output HMM file %s", hmmfile);
/* For each sequence, build a model and save it.
*/
while ((status = esl_sqio_Read(qfp, qsq)) == eslOK)
{
p7_Seqmodel(abc, qsq->dsq, qsq->n, qsq->name, Q, bg->f, popen, pextend, &hmm);
if ( p7_hmm_Validate(hmm, errbuf, 1e-5) != eslOK) esl_fatal("HMM validation failed: %s\n", errbuf);
if ( p7_hmmfile_WriteASCII(hmmfp, -1, hmm) != eslOK) esl_fatal("HMM save failed");
p7_hmm_Destroy(hmm);
}
if (status == eslEFORMAT) esl_fatal("Parse failed (sequence file %s line %" PRId64 "):\n%s\n",
qfp->filename, qfp->linenumber, qfp->errbuf);
else if (status != eslEOF) esl_fatal("Unexpected error %d reading sequence file %s",
status, qfp->filename);
esl_dmatrix_Destroy(Q);
esl_scorematrix_Destroy(S);
free(fa);
free(fb);
esl_sq_Destroy(qsq);
esl_sqfile_Close(qfp);
fclose(hmmfp);
esl_alphabet_Destroy(abc);
esl_getopts_Destroy(go);
return 0;
}
int
main(int argc, char **argv)
{
ESL_GETOPTS *go = p7_CreateDefaultApp(options, 2, argc, argv, banner, usage);
ESL_ALPHABET *abc = esl_alphabet_Create(eslAMINO);
char *qfile = esl_opt_GetArg(go, 1);
char *tfile = esl_opt_GetArg(go, 2);
ESL_SQFILE *qfp = NULL;
ESL_SQFILE *tfp = NULL;
ESL_SQ *qsq = esl_sq_CreateDigital(abc);
ESL_SQ *tsq = esl_sq_CreateDigital(abc);
ESL_SCOREMATRIX *S = esl_scorematrix_Create(abc);
ESL_DMATRIX *Q = NULL;
P7_BG *bg = p7_bg_Create(abc);
P7_HMM *hmm = NULL;
P7_PROFILE *gm = NULL;
P7_REFMX *vit = p7_refmx_Create(200, 400); /* will grow as needed */
double *fa = malloc(sizeof(double) * abc->K);
double popen = 0.02;
double pextend = 0.4;
double lambda;
float vsc;
float nullsc;
int status;
esl_composition_BL62(fa);
esl_vec_D2F(fa, abc->K, bg->f);
esl_scorematrix_Set("BLOSUM62", S);
esl_scorematrix_ProbifyGivenBG(S, fa, fa, &lambda, &Q);
esl_scorematrix_JointToConditionalOnQuery(abc, Q);
if (esl_sqfile_OpenDigital(abc, qfile, eslSQFILE_UNKNOWN, NULL, &qfp) != eslOK) esl_fatal("failed to open %s", qfile);
if (esl_sqio_Read(qfp, qsq) != eslOK) esl_fatal("failed to read query seq");
p7_Seqmodel(abc, qsq->dsq, qsq->n, qsq->name, Q, bg->f, popen, pextend, &hmm);
p7_hmm_SetComposition(hmm);
p7_hmm_SetConsensus(hmm, qsq);
gm = p7_profile_Create(hmm->M, abc);
p7_profile_ConfigUnilocal(gm, hmm, bg, 400);
if (esl_sqfile_OpenDigital(abc, tfile, eslSQFILE_UNKNOWN, NULL, &tfp) != eslOK) esl_fatal("failed to open %s", tfile);
while ((status = esl_sqio_Read(tfp, tsq)) == eslOK)
{
p7_bg_SetLength (bg, tsq->n);
p7_profile_SetLength(gm, tsq->n);
p7_ReferenceViterbi(tsq->dsq, tsq->n, gm, vit, NULL, &vsc);
p7_bg_NullOne(bg, tsq->dsq, tsq->n, &nullsc);
printf("%.4f %-25s %-25s\n", (vsc - nullsc) / eslCONST_LOG2, tsq->name, gm->name);
esl_sq_Reuse(tsq);
p7_refmx_Reuse(vit);
}
p7_refmx_Destroy(vit);
p7_profile_Destroy(gm);
p7_hmm_Destroy(hmm);
p7_bg_Destroy(bg);
esl_dmatrix_Destroy(Q);
esl_scorematrix_Destroy(S);
free(fa);
esl_sq_Destroy(qsq);
esl_sq_Destroy(tsq);
esl_sqfile_Close(qfp);
esl_sqfile_Close(tfp);
esl_alphabet_Destroy(abc);
esl_getopts_Destroy(go);
return 0;
}
/* Function: esl_msaweight_GSC()
* Synopsis: GSC weights.
* Incept: SRE, Fri Nov 3 13:31:14 2006 [Janelia]
*
* Purpose: Given a multiple sequence alignment <msa>, calculate
* sequence weights according to the
* Gerstein/Sonnhammer/Chothia algorithm. These weights
* are stored internally in the <msa> object, replacing
* any weights that may have already been there. Weights
* are $\geq 0$ and they sum to <msa->nseq>.
*
* The <msa> may be in either digitized or text mode.
* Digital mode is preferred, so that distance calculations
* used by the GSC algorithm are robust against degenerate
* residue symbols.
*
* This is an implementation of Gerstein et al., "A method to
* weight protein sequences to correct for unequal
* representation", JMB 236:1067-1078, 1994.
*
* The algorithm is $O(N^2)$ memory (it requires a pairwise
* distance matrix) and $O(N^3 + LN^2)$ time ($N^3$ for a UPGMA
* tree building step, $LN^2$ for distance matrix construction)
* for an alignment of N sequences and L columns.
*
* In the current implementation, the actual memory
* requirement is dominated by two full NxN distance
* matrices (one tmp copy in UPGMA, and one here): for
* 8-byte doubles, that's $16N^2$ bytes. To keep the
* calculation under memory limits, don't process large
* alignments: max 1400 sequences for 32 MB, max 4000
* sequences for 256 MB, max 8000 seqs for 1 GB. Watch
* out, because Pfam alignments can easily blow this up.
*
* Note: Memory usage could be improved. UPGMA consumes a distance
* matrix, but that can be D itself, not a copy, if the
* caller doesn't mind the destruction of D. Also, D is
* symmetrical, so we could use upper or lower triangular
* matrices if we rewrote dmatrix to allow them.
*
* I also think UPGMA can be reduced to O(N^2) time, by
* being more tricky about rapidly identifying the minimum
* element: could keep min of each row, and update that,
* I think.
*
* Returns: <eslOK> on success, and the weights inside <msa> have been
* modified.
*
* Throws: <eslEINVAL> if the alignment data are somehow invalid and
* distance matrices can't be calculated. <eslEMEM> on an
* allocation error. In either case, the original <msa> is
* left unmodified.
*
* Xref: [Gerstein94]; squid::weight.c::GSCWeights(); STL11/81.
*/
int
esl_msaweight_GSC(ESL_MSA *msa)
{
ESL_DMATRIX *D = NULL; /* distance matrix */
ESL_TREE *T = NULL; /* UPGMA tree */
double *x = NULL; /* storage per node, 0..N-2 */
double lw, rw; /* total branchlen on left, right subtrees */
double lx, rx; /* distribution of weight to left, right side */
int i; /* counter over nodes */
int status;
/* Contract checks
*/
ESL_DASSERT1( (msa != NULL) );
ESL_DASSERT1( (msa->nseq >= 1) );
ESL_DASSERT1( (msa->alen >= 1) );
ESL_DASSERT1( (msa->wgt != NULL) );
if (msa->nseq == 1) { msa->wgt[0] = 1.0; return eslOK; }
/* GSC weights use a rooted tree with "branch lengths" calculated by
* UPGMA on a fractional difference matrix - pretty crude.
*/
if (! (msa->flags & eslMSA_DIGITAL)) {
if ((status = esl_dst_CDiffMx(msa->aseq, msa->nseq, &D)) != eslOK) goto ERROR;
}
#ifdef eslAUGMENT_ALPHABET
else {
if ((status = esl_dst_XDiffMx(msa->abc, msa->ax, msa->nseq, &D)) != eslOK) goto ERROR;
}
#endif
/* oi, look out here. UPGMA is correct, but old squid library uses
* single linkage, so for regression tests ONLY, we use single link.
*/
#ifdef eslMSAWEIGHT_REGRESSION
if ((status = esl_tree_SingleLinkage(D, &T)) != eslOK) goto ERROR;
#else
if ((status = esl_tree_UPGMA(D, &T)) != eslOK) goto ERROR;
#endif
esl_tree_SetCladesizes(T);
ESL_ALLOC(x, sizeof(double) * (T->N-1));
/* Postorder traverse (leaves to root) to calculate the total branch
* length under each internal node; store this in x[]. Remember the
* total branch length (x[0]) for a future sanity check.
*/
for (i = T->N-2; i >= 0; i--)
{
x[i] = T->ld[i] + T->rd[i];
if (T->left[i] > 0) x[i] += x[T->left[i]];
if (T->right[i] > 0) x[i] += x[T->right[i]];
}
/* Preorder traverse (root to leaves) to calculate the weights. Now
* we use x[] to mean, the total weight *above* this node that we will
* apportion to the node's left and right children. The two
* meanings of x[] never cross: every x[] beneath x[i] is still a
* total branch length.
*
* Because the API guarantees that msa is returned unmodified in case
* of an exception, and we're touching msa->wgt here, no exceptions
* may be thrown from now on in this function.
*/
x[0] = 0; /* initialize: no branch to the root. */
for (i = 0; i <= T->N-2; i++)
{
lw = T->ld[i]; if (T->left[i] > 0) lw += x[T->left[i]];
rw = T->rd[i]; if (T->right[i] > 0) rw += x[T->right[i]];
if (lw+rw == 0.)
{
/* A special case arises in GSC weights when all branch lengths in a subtree are 0.
* In this case, all seqs in this clade should get equal weights, sharing x[i] equally.
* So, split x[i] in proportion to cladesize, not to branch weight.
*/
if (T->left[i] > 0) lx = x[i] * ((double) T->cladesize[T->left[i]] / (double) T->cladesize[i]);
else lx = x[i] / (double) T->cladesize[i];
if (T->right[i] > 0) rx = x[i] * ((double) T->cladesize[T->right[i]] / (double) T->cladesize[i]);
else rx = x[i] / (double) T->cladesize[i];
}
else /* normal case: x[i] split in proportion to branch weight. */
{
lx = x[i] * lw/(lw+rw);
rx = x[i] * rw/(lw+rw);
}
if (T->left[i] <= 0) msa->wgt[-(T->left[i])] = lx + T->ld[i];
else x[T->left[i]] = lx + T->ld[i];
if (T->right[i] <= 0) msa->wgt[-(T->right[i])] = rx + T->rd[i];
else x[T->right[i]] = rx + T->rd[i];
}
/* Renormalize weights to sum to N.
*/
esl_vec_DNorm(msa->wgt, msa->nseq);
esl_vec_DScale(msa->wgt, msa->nseq, (double) msa->nseq);
msa->flags |= eslMSA_HASWGTS;
free(x);
esl_tree_Destroy(T);
esl_dmatrix_Destroy(D);
return eslOK;
ERROR:
if (x != NULL) free(x);
if (T != NULL) esl_tree_Destroy(T);
if (D != NULL) esl_dmatrix_Destroy(D);
return status;
}