static void Simple_hklList(T_SgInfo *SgInfo, int Maxh, int Maxk, int Maxl, int ListSysAbsent) { int h, k, l, iList, restriction, M, n, i; int Minh, Mink, Minl; int uvw[3]; int CCMx_PL[9], deterCCMx_LP = 0, hP, kP, lP; if (SgInfo->LatticeInfo->Code != 'P') { deterCCMx_LP = deterRotMx(SgInfo->CCMx_LP); InverseRotMx(SgInfo->CCMx_LP, CCMx_PL); if (deterCCMx_LP < 1) goto ReturnError; } SetListMin_hkl(SgInfo, Maxk, Maxl, &Minh, &Mink, &Minl); fprintf(stdout, ">Begin hklList\n"); for (h = Minh; h <= Maxh; h++) for (k = Mink; k <= Maxk; k++) for (l = Minl; l <= Maxl; l++) { iList = IsSysAbsent_hkl(SgInfo, h, k, l, &restriction); if (SgError != NULL) return; M = BuildEq_hkl(SgInfo, NULL, h, k, l); if (SgError != NULL) return; if (iList == 0) { if ((iList = IsSuppressed_hkl(SgInfo, Minh, Mink, Minl, Maxk, Maxl, h, k, l)) != 0) n = fprintf(stdout, "# %3d %3d %3d %3d [%d]", h, k, l, M, iList); else n = fprintf(stdout, " %3d %3d %3d %3d", h, k, l, M); if (restriction >= 0) { while (n < 27) { n++; putc(' ', stdout); } n += fprintf(stdout, " %2d/%d", restriction, STBF); } while (n < 34) { n++; putc(' ', stdout); } if (Is_si(SgInfo, h, k, l) == 1) n += fprintf(stdout, " s.i."); while (n < 41) { n++; putc(' ', stdout); } Set_uvw(SgInfo, h, k, l, uvw); for (i = 0; i < SgInfo->n_si_Vector; i++) n += fprintf(stdout, " %3d", uvw[i]); if (SgInfo->LatticeInfo->Code != 'P') { hP = h * CCMx_PL[0] + k * CCMx_PL[3] + l * CCMx_PL[6]; kP = h * CCMx_PL[1] + k * CCMx_PL[4] + l * CCMx_PL[7]; lP = h * CCMx_PL[2] + k * CCMx_PL[5] + l * CCMx_PL[8]; if (hP % deterCCMx_LP || kP % deterCCMx_LP || lP % deterCCMx_LP) goto ReturnError; hP /= deterCCMx_LP; kP /= deterCCMx_LP; lP /= deterCCMx_LP; while (n < 55) { n++; putc(' ', stdout); } n += fprintf(stdout, " P %3d %3d %3d", hP, kP, lP); } putc('\n', stdout); } else if (ListSysAbsent) fprintf(stdout, "# %3d %3d %3d %3d (%d)\n", h, k, l, M, iList); } fprintf(stdout, ">End hklList\n"); return; ReturnError: SetSgError("Internal Error: Simple_hklList()"); return; }
int main (int argc, char *argv[]){ if (argc != 2){ printf("Give a parameter file.\n"); exit(1); } int SpaceGrp; double LatC[6], wl, Lsd, MaxRingRad; char *ParamFN; FILE *fileParam; ParamFN = argv[1]; char aline[1000]; fileParam = fopen(ParamFN,"r"); char *str, dummy[1000]; int LowNr; while (fgets(aline,1000,fileParam)!=NULL){ str = "SpaceGroup "; LowNr = strncmp(aline,str,strlen(str)); if (LowNr==0){ sscanf(aline,"%s %d", dummy, &SpaceGrp); continue; } str = "LatticeConstant "; LowNr = strncmp(aline,str,strlen(str)); if (LowNr==0){ sscanf(aline,"%s %lf %lf %lf %lf %lf %lf", dummy, &LatC[0], &LatC[1], &LatC[2], &LatC[3], &LatC[4], &LatC[5]); continue; } str = "LatticeParameter "; LowNr = strncmp(aline,str,strlen(str)); if (LowNr==0){ sscanf(aline,"%s %lf %lf %lf %lf %lf %lf", dummy, &LatC[0], &LatC[1], &LatC[2], &LatC[3], &LatC[4], &LatC[5]); continue; } str = "Wavelength "; LowNr = strncmp(aline,str,strlen(str)); if (LowNr==0){ sscanf(aline,"%s %lf", dummy, &wl); continue; } str = "Lsd "; LowNr = strncmp(aline,str,strlen(str)); if (LowNr==0){ sscanf(aline,"%s %lf", dummy, &Lsd); continue; } str = "MaxRingRad "; LowNr = strncmp(aline,str,strlen(str)); if (LowNr==0){ sscanf(aline,"%s %lf", dummy, &MaxRingRad); continue; } } printf("%f %f %f %d %f %f %f %f %f %f\n",wl,Lsd,MaxRingRad,SpaceGrp,LatC[0],LatC[1],LatC[2],LatC[3],LatC[4],LatC[5]); int h, k, l, iList, restriction, M, i, j; int Minh, Mink, Minl; int CCMx_PL[9], deterCCMx_LP = 0; double Epsilon = 0.0001; int Families[50000][3]; T_SgInfo *SgInfo; char SgName[200]; int F_Convention='A'; const T_TabSgName *tsgn; printf("Generating hkl's\n"); if((SgInfo = (T_SgInfo *)malloc(sizeof(T_SgInfo)))==NULL){ printf("Unable to allocate SgInfo\n"); printf("Aborting\n"); exit(1); } SgInfo->GenOption = 0; SgInfo->MaxList = 192; if((SgInfo->ListSeitzMx = (T_RTMx*)malloc(SgInfo->MaxList * sizeof(T_RTMx)))==NULL){ printf("Unable to allocate (SgInfo.ListSeitzMx\n"); printf("Aborting\n"); exit(1); } SgInfo->ListRotMxInfo = NULL; InitSgInfo(SgInfo); sprintf(SgName,"%d",SpaceGrp); tsgn = FindTabSgNameEntry(SgName, F_Convention); if (tsgn == NULL){ printf("Error: Unknown Space Group Symbol\n"); printf("Aborting\n"); exit(1); } sprintf(SgName,"%s",tsgn->HallSymbol); SgInfo->TabSgName = tsgn; if (tsgn) SgInfo->GenOption = 1; { int pos_hsym; pos_hsym = ParseHallSymbol(SgName, SgInfo); if (SgError != NULL) { printf("Error: Unknown Space Group Symbol\n"); printf("Aborting\n"); exit(1); } } if(CompleteSgInfo(SgInfo)!=0) { printf("Error in Complete\n"); printf("Aborting\n"); exit(1); } if (SgInfo->LatticeInfo->Code != 'P') { deterCCMx_LP = deterRotMx(SgInfo->CCMx_LP); InverseRotMx(SgInfo->CCMx_LP, CCMx_PL); if (deterCCMx_LP < 1) { printf("deterCMM failed.\n"); return 0; } } int Maxh, Maxk, Maxl; int nrFilled=0; Maxh = 10; Maxk = 10; Maxl = 10; SetListMin_hkl(SgInfo, Maxk, Maxl, &Minh, &Mink, &Minl); printf("Will go from %d to %d in h; %d to %d in k; %d to %d in l.\n",Minh, Maxh, Mink, Maxk, Minl, Maxl); for (h = Minh; h <= Maxh; h++){ for (k = Mink; k <= Maxk; k++){ for (l = Minl; l <= Maxl; l++){ if (h==0 && k==0 && l==0){ continue; } iList = IsSysAbsent_hkl(SgInfo, h, k, l, &restriction); if (SgError != NULL) { printf("IsSysAbsent_hkl failed.\n"); return 0; } if (iList == 0){ if ((iList = IsSuppressed_hkl(SgInfo, Minh, Mink, Minl, Maxk, Maxl, h, k, l)) != 0) {/* Suppressed reflections */ } else { //printf("New plane.\n"); T_Eq_hkl Eq_hkl; M = BuildEq_hkl(SgInfo, &Eq_hkl, h, k, l); if (SgError != NULL){ return 0; } for (i=0;i<Eq_hkl.N;i++){ for (j=-1;j<=1;j+=2){ //printf("%d %d %d\n",Eq_hkl.h[i]*j,Eq_hkl.k[i]*j,Eq_hkl.l[i]*j); Families[nrFilled][0] = Eq_hkl.h[i]*j; Families[nrFilled][1] = Eq_hkl.k[i]*j; Families[nrFilled][2] = Eq_hkl.l[i]*j; nrFilled++; } } } } } } } int AreDuplicates[50000]; double **UniquePlanes; UniquePlanes = allocMatrix(50000,3); for (i=0;i<50000;i++) AreDuplicates[i] = 0; int nrPlanes=0; for (i=0;i<nrFilled-1;i++){ if (AreDuplicates[i] == 1){ continue; } for (j=i+1;j<nrFilled;j++){ if (Families[i][0] == Families[j][0] && Families[i][1] == Families[j][1] && Families[i][2] == Families[j][2] && AreDuplicates[j] == 0){ AreDuplicates[j] = 1; } } UniquePlanes[nrPlanes][0] = (double)Families[i][0]; UniquePlanes[nrPlanes][1] = (double)Families[i][1]; UniquePlanes[nrPlanes][2] = (double)Families[i][2]; nrPlanes++; } double **hkls; hkls = allocMatrix(nrPlanes,12); CorrectHKLsLatC(LatC,UniquePlanes,nrPlanes,hkls); SortFunc(nrPlanes,11,hkls,3,-1); double DsMin = wl/(2*sind((atand(MaxRingRad/Lsd))/2)); for (i=0;i<nrPlanes;i++){ if (hkls[i][3] < DsMin){ nrPlanes = i; break; } } int RingNr = 1; double DsTemp = hkls[0][3]; hkls[0][4] = 1; hkls[0][8] = asind(wl/(2*(hkls[0][3]))); hkls[0][9] = hkls[0][8]*2; hkls[0][10] = Lsd*tand(hkls[0][9]); for (i=1;i<nrPlanes;i++){ if (fabs(hkls[i][3] - DsTemp) < Epsilon){ hkls[i][4] = RingNr; }else{ DsTemp = hkls[i][3]; RingNr++; hkls[i][4] = RingNr; } hkls[i][8] = asind(wl/(2*(hkls[i][3]))); hkls[i][9] = hkls[i][8]*2; hkls[i][10] = Lsd*tand(hkls[i][9]); } char *fn = "hkls.csv"; FILE *fp; fp = fopen(fn,"w"); fprintf(fp,"h k l D-spacing RingNr\n"); for (i=0;i<nrPlanes;i++){ fprintf(fp,"%.0f %.0f %.0f %f %.0f %f %f %f %f %f %f\n",hkls[i][0], hkls[i][1],hkls[i][2],hkls[i][3],hkls[i][4], hkls[i][5],hkls[i][6],hkls[i][7],hkls[i][8], hkls[i][9],hkls[i][10]); } }