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 Verify_sghkl(const T_SgInfo *SgInfo, int FriedelSym,
int Maxh, int Maxk, int Maxl)
{
int h, k, l;
int Minh, Mink, Minl;
int iList, iEq, HKLabsent, Restr, EpsCond, EpsLoop, nNotHidden, ErrCount;
int nLoopInv, iLoopInv;
int nRefl, iRefl, jRefl;
struct {
int h, k, l, M, R, f;
} *Refl, *Ri, *Rj;
T_Eq_hkl Eq_hkl[1];
nRefl = (2 * Maxh + 1)
* (2 * Maxk + 1)
* (2 * Maxl + 1);
Refl = malloc(nRefl * sizeof (*Refl));
if (Refl == NULL) {
SetSgError("Internal Error: Not enough core");
return -1;
}
if (SetListMin_hkl(SgInfo, FriedelSym,
Maxh, Maxk, Maxl,
&Minh, &Mink, &Minl) != 0)
return -1;
Ri = Refl;
for (h = -Maxh; h <= Maxh; h++)
for (k = -Maxk; k <= Maxk; k++)
for (l = -Maxl; l <= Maxl; l++, Ri++)
{
Ri->h = h;
Ri->k = k;
Ri->l = l;
Ri->M = Mult_hkl(SgInfo, FriedelSym, h, k, l);
if (SgError != NULL)
return -1;
Ri->f = 0;
iList = LoopIsSysAbsent_hkl(SgInfo, h, k, l, &Ri->R);
if (SgError != NULL)
return -1;
if (iList != 0)
Ri->f = -1;
else
{
iList = IsHidden_hkl(SgInfo, FriedelSym,
Minh, Mink, Minl,
Maxh, Maxk, Maxl,
h, k, l);
if (iList == 0)
Ri->f = 1;
}
}
ErrCount = 0;
Ri = Refl;
for (iRefl = 0; iRefl < nRefl; iRefl++, Ri++)
{
if (SgInfo->nReflCond >= 0)
{
HKLabsent = CondIsSysAbsent_hkl(SgInfo->ReflCond, SgInfo->nReflCond,
Ri->h, Ri->k, Ri->l);
if ((Ri->f == -1) != (HKLabsent != 0)) {
Fprintf(stdout,
"Error: %3d %3d %3d %s(%d) vs. %s(%d) mismatch\n",
Ri->h, Ri->k, Ri->l,
"LoopIsSysAbsent_hkl", Ri->f,
"CondIsSysAbsent_hkl", HKLabsent);
ErrCount++;
}
if (Ri->f != -1 && SgInfo->nRestCond >= 0)
{
Restr = Get_hklRestriction(SgInfo->RestCond, SgInfo->nRestCond,
Ri->h, Ri->k, Ri->l);
if (Ri->R != Restr) {
Fprintf(stdout,
"Error: %3d %3d %3d %s(%d) vs. %s(%d) mismatch\n",
Ri->h, Ri->k, Ri->l,
"LoopIsSysAbsent_hkl", Ri->R,
"Get_hklRestriction", Restr);
ErrCount++;
}
}
if (Ri->f != -1)
{
EpsLoop = Epsilon_hkl(SgInfo, Ri->h, Ri->k, Ri->l);
EpsCond = Get_hklEpsilon(SgInfo->ReflCond, SgInfo->nReflCond,
SgInfo->SysEnhanced,
Ri->h, Ri->k, Ri->l);
if (EpsLoop != EpsCond) {
Fprintf(stdout,
"Error: %3d %3d %3d %s(%d) vs. %s(%d) mismatch\n",
Ri->h, Ri->k, Ri->l,
"Epsilon_hkl", EpsLoop,
"Get_hklEpsilon", EpsCond);
ErrCount++;
}
}
}
if (Ri->f == 1)
{
if (Ri->h < Minh || Ri->k < Mink || Ri->l < Minl) {
Fprintf(stdout, "Error: %3d %3d %3d not hidden\n",
Ri->h, Ri->k, Ri->l);
ErrCount++;
}
}
(void) BuildEq_hkl(SgInfo, FriedelSym, Eq_hkl, Ri->h, Ri->k, Ri->l);
if (SgError != NULL)
return -1;
if (Ri->M != Eq_hkl->M) {
Fprintf(stdout,
"Error: %3d %3d %3d Mult_hkl(%d) vs. BuildEq_hkl(%d) mismatch\n",
Ri->h, Ri->k, Ri->l, Ri->M, Eq_hkl->M);
ErrCount++;
}
nLoopInv = (Eq_hkl->Centric == 0 ? 1 : 2);
nNotHidden = 0;
for (iLoopInv = 0; iLoopInv < nLoopInv; iLoopInv++)
{
for (iEq = 0; iEq < Eq_hkl->N; iEq++)
{
h = Eq_hkl->h[iEq];
if (abs(h) > Maxh) continue;
k = Eq_hkl->k[iEq];
if (abs(k) > Maxk) continue;
l = Eq_hkl->l[iEq];
if (abs(l) > Maxl) continue;
if (iLoopInv) {
h *= -1;
k *= -1;
l *= -1;
}
Rj = Refl;
for (jRefl = 0; jRefl < nRefl; jRefl++, Rj++)
if ( h == Rj->h
&& k == Rj->k
&& l == Rj->l)
break;
if (jRefl == nRefl) {
Fprintf(stdout,
"Error: %3d %3d %3d sym. equiv. %3d %3d %3d not found\n",
Ri->h, Ri->k, Ri->l, h, k, l);
ErrCount++;
}
else
{
if (AreSymEquivalent_hkl(SgInfo, FriedelSym,
Ri->h, Ri->k, Ri->l,
Rj->h, Rj->k, Rj->l) == 0)
{
if (SgError != NULL)
return -1;
Fprintf(stdout,
"Error: %3d %3d %3d vs. %3d %3d %3d %s failed\n",
Ri->h, Ri->k, Ri->l,
Rj->h, Rj->k, Rj->l, "AreSymEquivalent_hkl()");
ErrCount++;
}
if (Ri->M != Rj->M) {
Fprintf(stdout,
"Error: %3d %3d %3d vs. %3d %3d %3d multiplicity mismatch\n",
Ri->h, Ri->k, Ri->l,
Rj->h, Rj->k, Rj->l);
ErrCount++;
}
if ((Ri->f == -1) != (Rj->f == -1)) {
Fprintf(stdout,
"Error: %3d %3d %3d vs. %3d %3d %3d sys. abs. mismatch\n",
Ri->h, Ri->k, Ri->l,
Rj->h, Rj->k, Rj->l);
ErrCount++;
}
if (iRefl != jRefl && Ri->f == 1 && Rj->f == 1) {
Fprintf(stdout,
"Error: %3d %3d %3d vs. %3d %3d %3d sym. equiv. not hidden\n",
Ri->h, Ri->k, Ri->l,
Rj->h, Rj->k, Rj->l);
ErrCount++;
}
if (Rj->f == 1)
nNotHidden++;
}
}
}
if (Ri->f != -1 && nNotHidden == 0) {
Fprintf(stdout, "Error: %3d %3d %3d all sym. equiv. hidden\n",
Ri->h, Ri->k, Ri->l);
ErrCount++;
}
}
free(Refl);
return ErrCount;
}
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]);
}
}
