/
ancestralStates.c
1185 lines (947 loc) · 27.1 KB
/
ancestralStates.c
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/* RAxML-VI-HPC (version 2.2) a program for sequential and parallel estimation of phylogenetic trees
* Copyright August 2006 by Alexandros Stamatakis
*
* Partially derived from
* fastDNAml, a program for estimation of phylogenetic trees from sequences by Gary J. Olsen
*
* and
*
* Programs of the PHYLIP package by Joe Felsenstein.
*
* This program is free software; you may redistribute it and/or modify its
* under the terms of the GNU General Public License as published by the Free
* Software Foundation; either version 2 of the License, or (at your option)
* any later version.
*
* This program 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.
*
*
* For any other enquiries send an Email to Alexandros Stamatakis
* Alexandros.Stamatakis@epfl.ch
*
* When publishing work that is based on the results from RAxML-VI-HPC please cite:
*
* Alexandros Stamatakis:"RAxML-VI-HPC: maximum likelihood-based phylogenetic analyses with thousands of taxa and mixed models".
* Bioinformatics 2006; doi: 10.1093/bioinformatics/btl446
*/
#ifndef WIN32
#include <sys/times.h>
#include <sys/types.h>
#include <sys/time.h>
#include <unistd.h>
#endif
#include <limits.h>
#include <math.h>
#include <time.h>
#include <stdlib.h>
#include <stdio.h>
#include <ctype.h>
#include <string.h>
#include "axml.h"
extern char workdir[1024];
extern char run_id[128];
extern const char binaryStateNames[2];
extern const char dnaStateNames[4];
extern const char protStateNames[20];
extern const char genericStateNames[32];
static char getStateCharacter(int dataType, int state)
{
char
result;
assert(MIN_MODEL < dataType && dataType < MAX_MODEL);
switch(dataType)
{
case BINARY_DATA:
result = binaryStateNames[state];
break;
case DNA_DATA:
result = dnaStateNames[state];
break;
case AA_DATA:
result = protStateNames[state];
break;
case GENERIC_32:
result = genericStateNames[state];
break;
default:
assert(0);
}
return result;
}
static void makeP_Flex_Ancestral(double *EI, int numberOfCategories, double *left, const int numStates)
{
int
i,
j,
k;
const int
rates = numStates - 1,
statesSquare = numStates * numStates;
assert(numStates <= 64);
for(i = 0; i < numberOfCategories; i++)
for(j = 0; j < numStates; j++)
{
left[statesSquare * i + numStates * j] = 1.0;
for(k = 1; k < numStates; k++)
left[statesSquare * i + numStates * j + k] = EI[rates * j + (k-1)];
}
}
static void makeP_Flex_AncestralLG4(double *EI[4], int numberOfCategories, double *left, const int numStates)
{
int
i,
j,
k;
const int
rates = numStates - 1,
statesSquare = numStates * numStates;
assert(numStates <= 64);
for(i = 0; i < numberOfCategories; i++)
for(j = 0; j < numStates; j++)
{
left[statesSquare * i + numStates * j] = 1.0;
for(k = 1; k < numStates; k++)
left[statesSquare * i + numStates * j + k] = EI[i][rates * j + (k-1)];
}
}
static void ancestralCat(double *v, double *sumBuffer, double *diagptable, int i, int numStates)
{
int
l,
j;
double
*ancestral = &sumBuffer[numStates * i],
sum = 0.0,
*term = (double*)rax_malloc(sizeof(double) * (size_t)numStates);
for(l = 0; l < numStates; l++)
{
double
ump_x1 = 0.0;
for(j = 0; j < numStates; j++)
ump_x1 += v[j] * diagptable[l * numStates + j];
sum += ump_x1;
term[l] = ump_x1;
}
for(l = 0; l < numStates; l++)
ancestral[l] = term[l] / sum;
rax_free(term);
}
static void newviewFlexCat_Ancestral(int tipCase, double *extEV,
int *cptr,
double *x1, double *x2, double *tipVector,
unsigned char *tipX1, unsigned char *tipX2,
int n, double *left, double *right, const int numStates, double *diagptable, double *sumBuffer)
{
double
*x3 = (double *)rax_malloc(sizeof(double) * (size_t)numStates),
*le, *ri, *v, *vl, *vr,
ump_x1, ump_x2, x1px2;
int
i, l, j, scale;
const int
statesSquare = numStates * numStates;
switch(tipCase)
{
case TIP_TIP:
{
for (i = 0; i < n; i++)
{
le = &left[cptr[i] * statesSquare];
ri = &right[cptr[i] * statesSquare];
vl = &(tipVector[numStates * tipX1[i]]);
vr = &(tipVector[numStates * tipX2[i]]);
v = x3;
for(l = 0; l < numStates; l++)
v[l] = 0.0;
for(l = 0; l < numStates; l++)
{
ump_x1 = 0.0;
ump_x2 = 0.0;
for(j = 0; j < numStates; j++)
{
ump_x1 += vl[j] * le[l * numStates + j];
ump_x2 += vr[j] * ri[l * numStates + j];
}
x1px2 = ump_x1 * ump_x2;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[l * numStates + j];
}
ancestralCat(v, sumBuffer, &diagptable[cptr[i] * statesSquare], i, numStates);
}
}
break;
case TIP_INNER:
{
for (i = 0; i < n; i++)
{
le = &left[cptr[i] * statesSquare];
ri = &right[cptr[i] * statesSquare];
vl = &(tipVector[numStates * tipX1[i]]);
vr = &x2[numStates * i];
v = x3;
for(l = 0; l < numStates; l++)
v[l] = 0.0;
for(l = 0; l < numStates; l++)
{
ump_x1 = 0.0;
ump_x2 = 0.0;
for(j = 0; j < numStates; j++)
{
ump_x1 += vl[j] * le[l * numStates + j];
ump_x2 += vr[j] * ri[l * numStates + j];
}
x1px2 = ump_x1 * ump_x2;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[l * numStates + j];
}
scale = 1;
for(l = 0; scale && (l < numStates); l++)
scale = ((v[l] < minlikelihood) && (v[l] > minusminlikelihood));
if(scale)
{
for(l = 0; l < numStates; l++)
v[l] *= twotothe256;
}
ancestralCat(v, sumBuffer, &diagptable[cptr[i] * statesSquare], i, numStates);
}
}
break;
case INNER_INNER:
for(i = 0; i < n; i++)
{
le = &left[cptr[i] * statesSquare];
ri = &right[cptr[i] * statesSquare];
vl = &x1[numStates * i];
vr = &x2[numStates * i];
v = x3;
for(l = 0; l < numStates; l++)
v[l] = 0.0;
for(l = 0; l < numStates; l++)
{
ump_x1 = 0.0;
ump_x2 = 0.0;
for(j = 0; j < numStates; j++)
{
ump_x1 += vl[j] * le[l * numStates + j];
ump_x2 += vr[j] * ri[l * numStates + j];
}
x1px2 = ump_x1 * ump_x2;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[l * numStates + j];
}
scale = 1;
for(l = 0; scale && (l < numStates); l++)
scale = ((v[l] < minlikelihood) && (v[l] > minusminlikelihood));
if(scale)
{
for(l = 0; l < numStates; l++)
v[l] *= twotothe256;
}
ancestralCat(v, sumBuffer, &diagptable[cptr[i] * statesSquare], i, numStates);
}
break;
default:
assert(0);
}
rax_free(x3);
}
static void ancestralGamma(double *_v, double *sumBuffer, double *diagptable, int i, int numStates, int gammaStates)
{
int
statesSquare = numStates * numStates,
k,
j,
l;
double
*v,
*ancestral = &sumBuffer[gammaStates * i],
sum = 0.0,
*term = (double*)rax_malloc(sizeof(double) * (size_t)numStates);
for(l = 0; l < numStates; l++)
term[l] = 0.0;
for(k = 0; k < 4; k++)
{
v = &(_v[numStates * k]);
for(l = 0; l < numStates; l++)
{
double
al = 0.0;
for(j = 0; j < numStates; j++)
al += v[j] * diagptable[k * statesSquare + l * numStates + j];
term[l] += al;
sum += al;
}
}
for(l = 0; l < numStates; l++)
ancestral[l] = term[l] / sum;
rax_free(term);
}
static void newviewFlexGamma_Ancestral(int tipCase,
double *x1, double *x2, double *extEV, double *tipVector,
unsigned char *tipX1, unsigned char *tipX2,
int n, double *left, double *right,
const int numStates, double *diagptable, double *sumBuffer)
{
double
*v,
*x3 = (double*)rax_malloc(sizeof(double) * 4 * (size_t)numStates);
double x1px2;
int i, j, l, k, scale;
double *vl, *vr, al, ar;
const int
statesSquare = numStates * numStates,
gammaStates = 4 * numStates;
switch(tipCase)
{
case TIP_TIP:
{
for(i = 0; i < n; i++)
{
for(k = 0; k < 4; k++)
{
vl = &(tipVector[numStates * tipX1[i]]);
vr = &(tipVector[numStates * tipX2[i]]);
v = &(x3[numStates * k]);
for(l = 0; l < numStates; l++)
v[l] = 0;
for(l = 0; l < numStates; l++)
{
al = 0.0;
ar = 0.0;
for(j = 0; j < numStates; j++)
{
al += vl[j] * left[k * statesSquare + l * numStates + j];
ar += vr[j] * right[k * statesSquare + l * numStates + j];
}
x1px2 = al * ar;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[numStates * l + j];
}
}
ancestralGamma(x3, sumBuffer, diagptable, i, numStates, gammaStates);
}
}
break;
case TIP_INNER:
{
for (i = 0; i < n; i++)
{
for(k = 0; k < 4; k++)
{
vl = &(tipVector[numStates * tipX1[i]]);
vr = &(x2[gammaStates * i + numStates * k]);
v = &(x3[numStates * k]);
for(l = 0; l < numStates; l++)
v[l] = 0;
for(l = 0; l < numStates; l++)
{
al = 0.0;
ar = 0.0;
for(j = 0; j < numStates; j++)
{
al += vl[j] * left[k * statesSquare + l * numStates + j];
ar += vr[j] * right[k * statesSquare + l * numStates + j];
}
x1px2 = al * ar;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[numStates * l + j];
}
}
v = x3;
scale = 1;
for(l = 0; scale && (l < gammaStates); l++)
scale = (ABS(v[l]) < minlikelihood);
if(scale)
{
for(l = 0; l < gammaStates; l++)
v[l] *= twotothe256;
}
ancestralGamma(x3, sumBuffer, diagptable, i, numStates, gammaStates);
}
}
break;
case INNER_INNER:
for (i = 0; i < n; i++)
{
for(k = 0; k < 4; k++)
{
vl = &(x1[gammaStates * i + numStates * k]);
vr = &(x2[gammaStates * i + numStates * k]);
v = &(x3[numStates * k]);
for(l = 0; l < numStates; l++)
v[l] = 0;
for(l = 0; l < numStates; l++)
{
al = 0.0;
ar = 0.0;
for(j = 0; j < numStates; j++)
{
al += vl[j] * left[k * statesSquare + l * numStates + j];
ar += vr[j] * right[k * statesSquare + l * numStates + j];
}
x1px2 = al * ar;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[numStates * l + j];
}
}
v = x3;
scale = 1;
for(l = 0; scale && (l < gammaStates); l++)
scale = ((ABS(v[l]) < minlikelihood));
if (scale)
{
for(l = 0; l < gammaStates; l++)
v[l] *= twotothe256;
}
ancestralGamma(x3, sumBuffer, diagptable, i, numStates, gammaStates);
}
break;
default:
assert(0);
}
rax_free(x3);
}
static void newviewFlexGamma_AncestralLG4(int tipCase,
double *x1, double *x2, double *extEV[4], double *tipVector[4],
unsigned char *tipX1, unsigned char *tipX2,
int n, double *left, double *right,
const int numStates, double *diagptable, double *sumBuffer)
{
double
*v,
*x3 = (double*)rax_malloc(sizeof(double) * 4 * (size_t)numStates);
double x1px2;
int i, j, l, k, scale;
double *vl, *vr, al, ar;
const int
statesSquare = numStates * numStates,
gammaStates = 4 * numStates;
switch(tipCase)
{
case TIP_TIP:
{
for(i = 0; i < n; i++)
{
for(k = 0; k < 4; k++)
{
vl = &(tipVector[k][numStates * tipX1[i]]);
vr = &(tipVector[k][numStates * tipX2[i]]);
v = &(x3[numStates * k]);
for(l = 0; l < numStates; l++)
v[l] = 0;
for(l = 0; l < numStates; l++)
{
al = 0.0;
ar = 0.0;
for(j = 0; j < numStates; j++)
{
al += vl[j] * left[k * statesSquare + l * numStates + j];
ar += vr[j] * right[k * statesSquare + l * numStates + j];
}
x1px2 = al * ar;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[k][numStates * l + j];
}
}
ancestralGamma(x3, sumBuffer, diagptable, i, numStates, gammaStates);
}
}
break;
case TIP_INNER:
{
for (i = 0; i < n; i++)
{
for(k = 0; k < 4; k++)
{
vl = &(tipVector[k][numStates * tipX1[i]]);
vr = &(x2[gammaStates * i + numStates * k]);
v = &(x3[numStates * k]);
for(l = 0; l < numStates; l++)
v[l] = 0;
for(l = 0; l < numStates; l++)
{
al = 0.0;
ar = 0.0;
for(j = 0; j < numStates; j++)
{
al += vl[j] * left[k * statesSquare + l * numStates + j];
ar += vr[j] * right[k * statesSquare + l * numStates + j];
}
x1px2 = al * ar;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[k][numStates * l + j];
}
}
v = x3;
scale = 1;
for(l = 0; scale && (l < gammaStates); l++)
scale = (ABS(v[l]) < minlikelihood);
if(scale)
{
for(l = 0; l < gammaStates; l++)
v[l] *= twotothe256;
}
ancestralGamma(x3, sumBuffer, diagptable, i, numStates, gammaStates);
}
}
break;
case INNER_INNER:
for (i = 0; i < n; i++)
{
for(k = 0; k < 4; k++)
{
vl = &(x1[gammaStates * i + numStates * k]);
vr = &(x2[gammaStates * i + numStates * k]);
v = &(x3[numStates * k]);
for(l = 0; l < numStates; l++)
v[l] = 0;
for(l = 0; l < numStates; l++)
{
al = 0.0;
ar = 0.0;
for(j = 0; j < numStates; j++)
{
al += vl[j] * left[k * statesSquare + l * numStates + j];
ar += vr[j] * right[k * statesSquare + l * numStates + j];
}
x1px2 = al * ar;
for(j = 0; j < numStates; j++)
v[j] += x1px2 * extEV[k][numStates * l + j];
}
}
v = x3;
scale = 1;
for(l = 0; scale && (l < gammaStates); l++)
scale = ((ABS(v[l]) < minlikelihood));
if (scale)
{
for(l = 0; l < gammaStates; l++)
v[l] *= twotothe256;
}
ancestralGamma(x3, sumBuffer, diagptable, i, numStates, gammaStates);
}
break;
default:
assert(0);
}
rax_free(x3);
}
void newviewIterativeAncestral(tree *tr)
{
traversalInfo
*ti = tr->td[0].ti;
int
i,
model;
assert(!tr->saveMemory);
for(i = 1; i < tr->td[0].count; i++)
{
traversalInfo
*tInfo = &ti[i];
for(model = 0; model < tr->NumberOfModels; model++)
{
double
*x1_start = (double*)NULL,
*x2_start = (double*)NULL,
*left = (double*)NULL,
*right = (double*)NULL,
qz,
rz;
unsigned char
*tipX1 = (unsigned char *)NULL,
*tipX2 = (unsigned char *)NULL;
size_t
states = (size_t)tr->partitionData[model].states,
width = tr->partitionData[model].width;
switch(tInfo->tipCase)
{
case TIP_TIP:
tipX1 = tr->partitionData[model].yVector[tInfo->qNumber];
tipX2 = tr->partitionData[model].yVector[tInfo->rNumber];
break;
case TIP_INNER:
tipX1 = tr->partitionData[model].yVector[tInfo->qNumber];
x2_start = tr->partitionData[model].xVector[tInfo->rNumber - tr->mxtips - 1];
break;
case INNER_INNER:
x1_start = tr->partitionData[model].xVector[tInfo->qNumber - tr->mxtips - 1];
x2_start = tr->partitionData[model].xVector[tInfo->rNumber - tr->mxtips - 1];
break;
default:
assert(0);
}
left = tr->partitionData[model].left;
right = tr->partitionData[model].right;
if(tr->multiBranch)
{
qz = tInfo->qz[model];
rz = tInfo->rz[model];
}
else
{
qz = tInfo->qz[0];
rz = tInfo->rz[0];
}
switch(tr->rateHetModel)
{
case CAT:
{
double
*diagptable = (double*)rax_malloc((size_t)tr->partitionData[model].numberOfCategories * (size_t)states * (size_t)states * sizeof(double));
makeP_Flex(qz, rz, tr->partitionData[model].perSiteRates,
tr->partitionData[model].EI,
tr->partitionData[model].EIGN,
tr->partitionData[model].numberOfCategories, left, right, (int)states);
makeP_Flex_Ancestral(tr->partitionData[model].EI,
tr->partitionData[model].numberOfCategories, diagptable, (int)states);
newviewFlexCat_Ancestral(tInfo->tipCase, tr->partitionData[model].EV, tr->partitionData[model].rateCategory,
x1_start, x2_start, tr->partitionData[model].tipVector,
tipX1, tipX2, (int)width, left, right, (int)states, diagptable,
tr->partitionData[model].sumBuffer);
rax_free(diagptable);
}
break;
case GAMMA:
case GAMMA_I:
{
double
*diagptable = (double*)rax_malloc(4 * (size_t)states * (size_t)states * sizeof(double));
if(tr->partitionData[model].dataType == AA_DATA && (tr->partitionData[model].protModels == LG4 || tr->partitionData[model].protModels == LG4X))
{
makeP_FlexLG4(qz, rz, tr->partitionData[model].gammaRates,
tr->partitionData[model].EI_LG4,
tr->partitionData[model].EIGN_LG4,
4, left, right, 20);
makeP_Flex_AncestralLG4(tr->partitionData[model].EI_LG4,
4, diagptable, (int)states);
newviewFlexGamma_AncestralLG4(tInfo->tipCase,
x1_start, x2_start,
tr->partitionData[model].EV_LG4,
tr->partitionData[model].tipVector_LG4,
tipX1, tipX2,
(int)width, left, right, (int)states, diagptable, tr->partitionData[model].sumBuffer);
}
else
{
makeP_Flex(qz, rz, tr->partitionData[model].gammaRates,
tr->partitionData[model].EI,
tr->partitionData[model].EIGN,
4, left, right, (int)states);
makeP_Flex_Ancestral(tr->partitionData[model].EI,
4, diagptable, (int)states);
newviewFlexGamma_Ancestral(tInfo->tipCase,
x1_start, x2_start,
tr->partitionData[model].EV,
tr->partitionData[model].tipVector,
tipX1, tipX2,
(int)width, left, right, (int)states, diagptable, tr->partitionData[model].sumBuffer);
}
rax_free(diagptable);
}
break;
default:
assert(0);
}
}
}
}
static void traversalInfoAncestralRoot(nodeptr p, traversalInfo *ti, int *counter, int maxTips, int numBranches)
{
int
i;
nodeptr
q = p,
r = p->back;
for(i = 0; i < numBranches; i++)
{
double
z = sqrt(q->z[i]);
if(z < zmin)
z = zmin;
if(z > zmax)
z = zmax;
z = log(z);
ti[*counter].qz[i] = z;
ti[*counter].rz[i] = z;
}
if(isTip(r->number, maxTips) && isTip(q->number, maxTips))
{
ti[*counter].tipCase = TIP_TIP;
ti[*counter].qNumber = q->number;
ti[*counter].rNumber = r->number;
*counter = *counter + 1;
}
else
{
if(isTip(r->number, maxTips) || isTip(q->number, maxTips))
{
nodeptr tmp;
if(isTip(r->number, maxTips))
{
tmp = r;
r = q;
q = tmp;
}
ti[*counter].tipCase = TIP_INNER;
ti[*counter].qNumber = q->number;
ti[*counter].rNumber = r->number;
*counter = *counter + 1;
}
else
{
ti[*counter].tipCase = INNER_INNER;
ti[*counter].qNumber = q->number;
ti[*counter].rNumber = r->number;
*counter = *counter + 1;
}
}
}
void newviewGenericAncestral (tree *tr, nodeptr p, boolean atRoot)
{
if(atRoot)
{
tr->td[0].count = 1;
traversalInfoAncestralRoot(p, &(tr->td[0].ti[0]), &(tr->td[0].count), tr->mxtips, tr->numBranches);
if(tr->td[0].count > 1)
{
#ifdef _USE_PTHREADS
masterBarrier(THREAD_NEWVIEW_ANCESTRAL, tr);
#else
newviewIterativeAncestral(tr);
#endif
}
}
else
{
if(isTip(p->number, tr->mxtips))
return;
tr->td[0].count = 1;
computeTraversalInfo(tr, p, &(tr->td[0].ti[0]), &(tr->td[0].count), tr->mxtips, tr->numBranches);
if(tr->td[0].count > 1)
{
#ifdef _USE_PTHREADS
masterBarrier(THREAD_NEWVIEW_ANCESTRAL, tr);
#else
newviewIterativeAncestral(tr);
#endif
}
}
}
typedef struct {
double *probs;
char c;
int states;
} ancestralState;
static void computeAncestralRec(tree *tr, nodeptr p, int *counter, FILE *probsFile, FILE *statesFile, boolean atRoot)
{
#ifdef _USE_PTHREADS
size_t
accumulatedOffset = 0;
#endif
int
model,
globalIndex = 0;
ancestralState
*a = (ancestralState *)rax_malloc(sizeof(ancestralState) * (size_t)tr->cdta->endsite),
*unsortedA = (ancestralState *)rax_malloc(sizeof(ancestralState) * (size_t)tr->rdta->sites);
if(!atRoot)
{
if(isTip(p->number, tr->mxtips))
return;
computeAncestralRec(tr, p->next->back, counter, probsFile, statesFile, atRoot);
computeAncestralRec(tr, p->next->next->back, counter, probsFile, statesFile, atRoot);
newviewGeneric(tr, p);
}
newviewGenericAncestral(tr, p, atRoot);
#ifdef _USE_PTHREADS
masterBarrier(THREAD_GATHER_ANCESTRAL, tr);
#endif
if(atRoot)
{
fprintf(probsFile, "ROOT\n");
fprintf(statesFile, "ROOT ");
}
else
{
fprintf(probsFile, "%d\n", p->number);
fprintf(statesFile, "%d ", p->number);
}
for(model = 0; model < tr->NumberOfModels; model++)
{
int
offset,
i,
width = (int)(tr->partitionData[model].upper - tr->partitionData[model].lower),
states = tr->partitionData[model].states;
#ifdef _USE_PTHREADS
double
*ancestral = &tr->ancestralStates[accumulatedOffset];
#else
double
*ancestral = tr->partitionData[model].sumBuffer;
#endif
if(tr->rateHetModel == CAT)
offset = 1;
else
offset = 4;
for(i = 0; i < width; i++, globalIndex++)
{
double
equal = 1.0 / (double)states,
max = -1.0;
boolean
approximatelyEqual = TRUE;
int
max_l = -1,
l;
char
c;
a[globalIndex].states = states;
a[globalIndex].probs = (double *)rax_malloc(sizeof(double) * (size_t)states);
for(l = 0; l < states; l++)
{