278 lines
9.5 KiB
C
278 lines
9.5 KiB
C
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/*
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* Temporal functions for debugging, remove before proceeding with pull request
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*/
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#include <stdio.h>
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#include <utils.h>
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extern void alignDataToSuperclusters(Atom *atom);
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extern void alignDataFromSuperclusters(Atom *atom);
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#ifdef USE_SUPER_CLUSTERS
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/*
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void verifyClusters(Atom *atom) {
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unsigned int count = 0;
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for (int i = 0; i < atom->Nsclusters_local; i++) {
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for (int j = 0; j < atom->siclusters[i].nclusters; j++) {
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for(int cii = 0; cii < CLUSTER_M; cii++, count++);
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}
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}
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MD_FLOAT *x = malloc(count * sizeof(MD_FLOAT));
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MD_FLOAT *y = malloc(count * sizeof(MD_FLOAT));
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MD_FLOAT *z = malloc(count * sizeof(MD_FLOAT));
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count = 0;
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unsigned int diffs = 0;
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printf("######### %d #########\r\n", atom->Nsclusters_local);
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for (int i = 0; i < atom->Nsclusters_local; i++) {
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printf("######### %d\t #########\r\n", atom->siclusters[i].nclusters);
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for (int j = 0; j < atom->siclusters[i].nclusters; j++) {
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//printf("%d\t", atom.siclusters[i].iclusters[j]);
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MD_FLOAT *ci_x = &atom->cl_x[CI_VECTOR_BASE_INDEX(atom->siclusters[i].iclusters[j])];
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if (atom->iclusters[atom->siclusters[i].iclusters[j]].bbminx < atom->siclusters[i].bbminx ||
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atom->iclusters[atom->siclusters[i].iclusters[j]].bbmaxx > atom->siclusters[i].bbmaxx ||
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atom->iclusters[atom->siclusters[i].iclusters[j]].bbminy < atom->siclusters[i].bbminy ||
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atom->iclusters[atom->siclusters[i].iclusters[j]].bbmaxy > atom->siclusters[i].bbmaxy ||
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atom->iclusters[atom->siclusters[i].iclusters[j]].bbminz < atom->siclusters[i].bbminz ||
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atom->iclusters[atom->siclusters[i].iclusters[j]].bbmaxz > atom->siclusters[i].bbmaxz) diffs++;
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for(int cii = 0; cii < CLUSTER_M; cii++, count++) {
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x[count] = ci_x[CL_X_OFFSET + cii];
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y[count] = ci_x[CL_Y_OFFSET + cii];
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z[count] = ci_x[CL_Z_OFFSET + cii];
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//printf("x: %f\ty: %f\tz: %f\r\n", ci_x[CL_X_OFFSET + cii], ci_x[CL_Y_OFFSET + cii], ci_x[CL_Z_OFFSET + cii]);
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}
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}
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printf("######### \t #########\r\n");
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}
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printf("######### Diffs: %d\t #########\r\n", diffs);
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printf("\r\n");
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count = 0;
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diffs = 0;
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for (int i = 0; i < atom->Nclusters_local; i++) {
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MD_FLOAT *ci_x = &atom->cl_x[CI_VECTOR_BASE_INDEX(i)];
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for(int cii = 0; cii < CLUSTER_M; cii++, count++) {
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if (ci_x[CL_X_OFFSET + cii] != x[count] ||
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ci_x[CL_Y_OFFSET + cii] != y[count] ||
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ci_x[CL_Z_OFFSET + cii] != z[count]) diffs++;
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}
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}
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printf("######### Diffs: %d\t #########\r\n", diffs);
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}
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*/
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void verifyLayout(Atom *atom) {
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printf("verifyLayout start\r\n");
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/*
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unsigned int count = 0;
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for (int i = 0; i < atom->Nsclusters_local; i++) {
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for (int j = 0; j < atom->siclusters[i].nclusters; j++, count++);
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}
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MD_FLOAT *scl_x = malloc(atom->Nsclusters_local * SCLUSTER_SIZE * 3 * CLUSTER_M * sizeof(MD_FLOAT));
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for (int sci = 0; sci < atom->Nsclusters_local; sci++) {
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const unsigned int scl_offset = sci * SCLUSTER_SIZE * 3 * CLUSTER_M;
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for (int ci = 0, scci = scl_offset; ci < atom->siclusters[sci].nclusters; ci++, scci += CLUSTER_M) {
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MD_FLOAT *ci_x = &atom->cl_x[CI_VECTOR_BASE_INDEX(atom->siclusters[sci].iclusters[ci])];
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const unsigned int atom_offset = scci;
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/*
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for(int cii = 0, scii = atom_offset; cii < CLUSTER_M; cii++, scii += 3) {
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scl_x[CL_X_OFFSET + scii] = ci_x[CL_X_OFFSET + cii];
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scl_x[CL_Y_OFFSET + scii] = ci_x[CL_Y_OFFSET + cii];
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scl_x[CL_Z_OFFSET + scii] = ci_x[CL_Z_OFFSET + cii];
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//printf("x: %f\ty: %f\tz: %f\r\n", ci_x[CL_X_OFFSET + cii], ci_x[CL_Y_OFFSET + cii], ci_x[CL_Z_OFFSET + cii]);
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}
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memcpy(&scl_x[atom_offset], &ci_x[0], CLUSTER_M * sizeof(MD_FLOAT));
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memcpy(&scl_x[atom_offset + SCLUSTER_SIZE * CLUSTER_M], &ci_x[0 + CLUSTER_M], CLUSTER_M * sizeof(MD_FLOAT));
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memcpy(&scl_x[atom_offset + 2 * SCLUSTER_SIZE * CLUSTER_M], &ci_x[0 + 2 * CLUSTER_M], CLUSTER_M * sizeof(MD_FLOAT));
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}
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}
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*/
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//alignDataToSuperclusters(atom);
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//for (int sci = 0; sci < 2; sci++) {
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for (int sci = 4; sci < 6; sci++) {
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const unsigned int scl_offset = sci * SCLUSTER_SIZE;
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MD_FLOAT *sci_x = &atom->scl_f[SCI_VECTOR_BASE_INDEX(sci)];
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for (int cii = 0; cii < SCLUSTER_M; ++cii) {
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const unsigned int cl_idx = cii / CLUSTER_M;
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const unsigned int ciii = cii % CLUSTER_M;
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/*
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printf("%d\t%f\t%f\t%f\r\n", cl_idx, sci_x[cii],
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sci_x[cii + SCLUSTER_SIZE * CLUSTER_M], sci_x[cii + 2 * SCLUSTER_SIZE * CLUSTER_M]);
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*/
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printf("%d\t%d\t%f\t%f\t%f\r\n", atom->icluster_idx[SCLUSTER_SIZE * sci + cl_idx], cl_idx, sci_x[SCL_CL_X_OFFSET(cl_idx) + ciii],
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sci_x[SCL_CL_Y_OFFSET(cl_idx) + ciii], sci_x[SCL_CL_Z_OFFSET(cl_idx) + ciii]);
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}
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/*
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//for (int cii = 0; cii < SCLUSTER_M; ++cii) {
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for (int cii = 0; cii < SCLUSTER_M; ++cii) {
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const unsigned int cl_idx = cii / CLUSTER_M;
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const unsigned int ciii = cii % CLUSTER_M;
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/*
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printf("%d\t%f\t%f\t%f\r\n", cl_idx, sci_x[SCL_X_OFFSET(cl_idx) + cii],
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sci_x[SCL_Y_OFFSET(cl_idx) + cii], sci_x[SCL_Z_OFFSET(cl_idx) + cii]);
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*/
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/*
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printf("%d\t%f\t%f\t%f\r\n", cl_idx, sci_x[SCL_X_OFFSET(cl_idx) + ciii],
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sci_x[SCL_Y_OFFSET(cl_idx) + ciii], sci_x[SCL_Z_OFFSET(cl_idx) + ciii]);
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}
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*/
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/*
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for (int scii = scl_offset; scii < scl_offset + SCLUSTER_SIZE; scii++) {
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for (int cii = 0; cii < CLUSTER_M; ++cii) {
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printf("%f\t%f\t%f\r\n", sci_x[SCL_X_OFFSET(scii) + cii],
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sci_x[SCL_Y_OFFSET(scii) + cii], sci_x[SCL_Z_OFFSET(scii) + cii]);
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}
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/*
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const unsigned int cl_offset = scii * 3 * CLUSTER_M;
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//MD_FLOAT *sci_x = &scl_x[CI_VECTOR_BASE_INDEX(scii)];
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for (int cii = cl_offset; cii < cl_offset + CLUSTER_M; ++cii) {
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printf("%f\t%f\t%f\r\n", sci_x[CL_X_OFFSET + cii],
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sci_x[CL_Y_OFFSET + cii], sci_x[CL_Z_OFFSET + cii]);
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}
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*/
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/*
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for (int cii = cl_offset; cii < cl_offset + CLUSTER_M; ++cii) {
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printf("%f\t%f\t%f\r\n", scl_x[CL_X_OFFSET + cii],
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scl_x[CL_Y_OFFSET + cii], scl_x[CL_Z_OFFSET + cii]);
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}
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*/
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//}
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printf("##########\t##########\r\n");
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}
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printf("\r\n");
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//for (int ci = 0; ci < 16; ci++) {
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for (int ci = 35; ci < 37; ci++) {
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printf("$$$$$$$$$$\t%d\t%d\t$$$$$$$$$$\r\n", ci, atom->icluster_bin[ci]);
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MD_FLOAT *ci_x = &atom->cl_f[CI_VECTOR_BASE_INDEX(ci)];
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//for(int cii = 0; cii < CLUSTER_M; cii++, count++) {
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for(int cii = 0; cii < CLUSTER_M; cii++) {
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printf("%f\t%f\t%f\r\n", ci_x[CL_X_OFFSET + cii],
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ci_x[CL_Y_OFFSET + cii],
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ci_x[CL_Z_OFFSET + cii]);
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}
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printf("##########\t##########\r\n");
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}
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printf("verifyLayout end\r\n");
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/*
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for (int i = 0; i < atom->Nclusters_local; i++) {
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MD_FLOAT *ci_x = &atom->cl_x[CI_VECTOR_BASE_INDEX(i)];
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for(int cii = 0; cii < CLUSTER_M; cii++, count++) {
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if (ci_x[CL_X_OFFSET + cii] != x[count] ||
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ci_x[CL_Y_OFFSET + cii] != y[count] ||
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ci_x[CL_Z_OFFSET + cii] != z[count]) diffs++;
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}
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}
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*/
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}
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void checkAlignment(Atom *atom) {
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alignDataToSuperclusters(atom);
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for (int sci = 4; sci < 6; sci++) {
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MD_FLOAT *sci_x = &atom->scl_x[SCI_VECTOR_BASE_INDEX(sci)];
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for (int cii = 0; cii < SCLUSTER_M; ++cii) {
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const unsigned int cl_idx = cii / CLUSTER_M;
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const unsigned int ciii = cii % CLUSTER_M;
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printf("%d\t%f\t%f\t%f\r\n", cl_idx, sci_x[SCL_CL_X_OFFSET(cl_idx) + ciii],
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sci_x[SCL_CL_Y_OFFSET(cl_idx) + ciii], sci_x[SCL_CL_Z_OFFSET(cl_idx) + ciii]);
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}
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}
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for (int ci = 35; ci < 37; ci++) {
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printf("$$$$$$$$$$\t%d\t%d\t$$$$$$$$$$\r\n", ci, atom->icluster_bin[ci]);
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MD_FLOAT *ci_x = &atom->cl_x[CI_VECTOR_BASE_INDEX(ci)];
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for(int cii = 0; cii < CLUSTER_M; cii++) {
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printf("%f\t%f\t%f\r\n", ci_x[CL_X_OFFSET + cii],
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ci_x[CL_Y_OFFSET + cii],
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ci_x[CL_Z_OFFSET + cii]);
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}
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printf("##########\t##########\r\n");
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}
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}
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void showSuperclusters(Atom *atom) {
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for (int sci = 4; sci < 6; sci++) {
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MD_FLOAT *sci_x = &atom->scl_x[SCI_VECTOR_BASE_INDEX(sci)];
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for (int cii = 0; cii < SCLUSTER_M; ++cii) {
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const unsigned int cl_idx = cii / CLUSTER_M;
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const unsigned int ciii = cii % CLUSTER_M;
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printf("%d\t%f\t%f\t%f\r\n", cl_idx, sci_x[SCL_CL_X_OFFSET(cl_idx) + ciii],
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sci_x[SCL_CL_Y_OFFSET(cl_idx) + ciii], sci_x[SCL_CL_Z_OFFSET(cl_idx) + ciii]);
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}
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}
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}
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#endif //USE_SUPER_CLUSTERS
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