static void ana_cluster(FILE *out, t_xrama *xr,real **dih,real time[],
t_topology *top,int nframes,int mult)
{
t_cluster *cl=NULL,*scl;
char *minimum;
int i,j,nx;
/* Number of dihedrals + terminating NULL
* this allows for using string routines
*/
snew(minimum,xr->ndih+1);
for(i=0; (i<nframes); i++) {
nx=0;
for(j=0; (j<xr->ndih); j++) {
minimum[j] = vphi(&xr->dih[j],dih[j][i],
mult == -1 ? xr->dih[j].mult : mult);
if (minimum[j] == NOMIN)
nx++;
}
if (nx == 0) {
if ((scl=search_cluster(cl,minimum)) == NULL)
add_cluster(&cl,xr->ndih,minimum);
else
scl->freq++;
}
}
p_cluster(out,cl);
sfree(minimum);
}
bool CLUSTER::one_to_one() {
//check if there are less or same number of values then number of desired cl.
int distinct_values = size;
for (int i = 0; i < size; i++) {
for (int j = i - 1; j >= 0; j--) {
if (values[i].loc == values[j].loc) {
distinct_values--;
break;
}
}
}
//there are more distinct values then desired # of clusters
if (distinct_values > k) return false;
//there are less or equal distinct values then desired # of clusters
bool distinct;
for (int i = 0; i < size; i++) {
distinct = true;
for (int j = i - 1; j >= 0; j--) {
if (values[i].loc == values[j].loc) {
distinct = false;
values[i].center = values[j].center;
break;
}
}
if (distinct) values[i].center = centers[add_cluster(values[i].loc)];
}
return true;
}
CLUSTER::CLUSTER(int _size, int _k, float _seed) {
BREAKING_POINT = 10.0;
k = _k;
size = _size;
csize = 0;
values = new CVALUE[_size]; //to be filled in by user
centers = new CCENTER*[_size+1];
add_cluster(_seed);
for (int i = 0; i < size; i++) {
values[i].center = centers[0];
// cout << i << ": " << values[i].center->loc << endl;
}
}
void CLUSTER::cluster_iso() {
bool ITER = false;
int ITER_N = 0;
float LO_Q = (k+1)/2;
float HI_Q = 2*k;
//print();
while (ITER_N++ < MAX_ITER) {
//cout << "< Updating membership >" << endl;
update_membership();
//print();
//cout << "< Updating clusters >" << endl;
float AV_DIST = update_clusters();
//print();
if (csize < LO_Q || (csize < HI_Q && ITER)) {
int u = csize;
//cout << "< Number of clusters: " << csize << " >" << endl;
for (int v = 0; u-- > 0; v++) {
if (centers[v]->deviation > BREAKING_POINT) {
if(LO_Q > csize ||
(centers[v]->distance > AV_DIST && centers[v]->size > 2*MIN_SIZE)){
//cout << "splitting " << centers[v]->loc << endl;
centers[add_cluster(centers[v]->loc + 0.01)]->size = 0;
centers[v]->loc -= 0.01;
last_action = _split;
} else {
if (ITER_N > 1) {
if (last_action != _lump) {
last_action = try_lumping();
} else {
if (csize == 0) break; else continue;
}
} else {
last_action = try_lumping();
}
}
}
}
} else {
last_action = try_lumping();
}
ITER = 1 - ITER;
}
}
void CLUSTER::cluster_iso2() {
if (one_to_one()) return;
bool ITER = false;
unsigned int ITER_N = 0;
float LO_Q = (k+1)/2;
float HI_Q = 2*k;
int last = 0;
//int last_csize = -1;
//print();
last_action = _split;
while (last < 4) {
// cout << "LOOP " << ITER_N << endl;
last_action = _nothing;
//cout << "< Updating membership >" << endl;
update_membership();
//cout << "< Updating clusters >" << endl;
float AV_DIST = update_clusters();
//print();
//print();
if (csize < HI_Q) {
int u = csize;
//cout << "< Number of clusters: " << csize << " >" << endl;
for (int v = 0; u-- > 0; v++) {
if (centers[v]->deviation > BREAKING_POINT) {
// if(LO_Q > csize ||
// (centers[v]->distance > AV_DIST && centers[v]->size > 2*MIN_SIZE)){
//cout << "splitting " << centers[v]->loc << " BR " << BREAKING_POINT << endl;
centers[add_cluster(centers[v]->loc + 0.0001)]->size = 0;
centers[v]->loc -= 0.00001;
last = 0;
// }
}
}
}
ITER = 1 - ITER;
last++;
if (last == 4 && csize < k) {
float OBP = BREAKING_POINT;
float DV = 0;
//find average deviation and set BREAKING_POINT to it
for (int v = 0; v < csize; v++) DV += centers[v]->deviation;
DV /= csize;
//make a little smaller then average to be able break a single cluster
BREAKING_POINT = DV-0.0000001;
//cout << "adjusting BREAKING_POINT " << BREAKING_POINT << endl;
//take another shot _only_ if this is the first time this BP is used
if (OBP != BREAKING_POINT) last = 0;
//there are no divisible clusters, quit
if (DV == 0) last = 4;
}
ITER_N++;
// cout << "turn " << ITER_N << endl;
}
if (csize < k) {
//divide largest clusters in 2 ?
}
if (csize > k) {
int EXTRA = csize - k;
while (EXTRA > 0) {
update_membership();
update_clusters();
cluster_insertion_sort();
float s = ::distance(centers[0]->loc, centers[1]->loc); // *
// (centers[0]->size + centers[1]->size);
int l = 0;
for (int v = 1; v < csize-1; v++) {
float m = ::distance(centers[v]->loc, centers[v+1]->loc);
if (m < s) {
s = m;
l = v;
}
}
EXTRA--;
centers[l]->loc = (centers[l]->loc + centers[l+1]->loc)/2;
erase_cluster(l+1);
}
}
update_membership();
update_clusters();
}
