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