static void SetProfileReferenceReflIndex(void)
{
int iLFc, iLFcClose, h, k, l;
Fprec TT, DeltaTT, CloseDelta;
T_ListFcal *LFc;
iLFcClose = -1;
if (ProfileReferenceRefl.Mode == PRRM_hkl)
{
h = ProfileReferenceRefl.h;
k = ProfileReferenceRefl.k;
l = ProfileReferenceRefl.l;
if (IsSysAbsent_hkl(&SpgrInfo, h, k, l, NULL) != 0)
progerror("ProfileReferenceRefl hkl is systematically absent");
LFc = ListFcal;
for (iLFc = 0; iLFc < nListFcal; iLFc++, LFc++)
{
if (AreSymEquivalent_hkl(&SpgrInfo, 1,
h, k, l,
LFc->h, LFc->k, LFc->l)) {
iLFcClose = iLFc;
break;
}
}
}
else if (ProfileReferenceRefl.Mode == PRRM_TTheta)
{
CloseDelta = 0.;
LFc = ListFcal;
for (iLFc = 0; iLFc < nListFcal; iLFc++, LFc++)
{
TT = TwoThetaDeg(LFc->Q);
DeltaTT = TT - ProfileReferenceRefl.TTheta;
DeltaTT = AppFabs(DeltaTT);
if (CloseDelta > DeltaTT || iLFcClose < 0)
{
iLFcClose = iLFc;
CloseDelta = DeltaTT;
}
}
}
ProfileReferenceRefl.Index = iLFcClose;
if (Debug1 && iLFcClose >= 0)
Fprintf(stdout, "# ProfileReferenceRefl.Index -> %d %d %d %.6g\n\n",
ListFcal[iLFcClose].h,
ListFcal[iLFcClose].k,
ListFcal[iLFcClose].l,
TwoThetaDeg(ListFcal[iLFcClose].Q));
}
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;
}
static int Try_GS_si(T_SgInfo *SgInfo)
{
int h, k, l, iList;
int Maxh, Maxk, Maxl;
int Minh, Mink, Minl;
int nTestField, *TestField;
int nProperty, *Property, *pp;
int IsFine, would_be, is;
SgInfo->n_si_Vector = -1;
nTestField = 12 * 12 * 12;
AppMalloc(TestField, nTestField);
if (TestField == NULL) {
SetSgError("Not enough core");
return -1;
}
MarkLegalOrigins(SgInfo, TestField);
Maxh = Maxk = Maxl = 7;
SetListMin_hkl(SgInfo, Maxk, Maxl, &Minh, &Mink, &Minl);
nProperty = (Maxh - Minh + 1)
* (Maxk - Mink + 1)
* (Maxl - Minl + 1);
AppMalloc(Property, nProperty);
if (Property == NULL) {
SetSgError("Not enough core");
AppFree(TestField, nTestField);
return -1;
}
pp = Property;
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, NULL);
if (SgError != NULL)
{
AppFree(Property, nProperty);
AppFree(TestField, nTestField);
return -1;
}
if (iList == 0)
*pp++ = Verify_si(h, k, l, TestField);
else
*pp++ = -1;
}
if (Find_si(SgInfo) >= 0)
{
IsFine = 1;
pp = Property;
for (h = Minh; IsFine && h <= Maxh; h++)
for (k = Mink; IsFine && k <= Maxk; k++)
for (l = Minl; IsFine && l <= Maxl; l++)
{
is = *pp++;
if (is >= 0)
{
would_be = Is_si(SgInfo, h, k, l);
if (is != would_be)
IsFine = 0;
}
}
if (IsFine)
{
AppFree(Property, nProperty);
AppFree(TestField, nTestField);
return 0;
}
}
SetSgError("Internal Error: Can't determine s.i. vectors and moduli");
AppFree(Property, nProperty);
AppFree(TestField, nTestField);
return -1;
}
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]);
}
}
int Check_ssVM(T_SgInfo *SgInfo)
{
int h, k, l, iList;
int Maxh, Maxk, Maxl;
int Minh, Mink, Minl;
int nTestField, *TestField;
int nProperty, *Property, *pp;
int RetVal, would_be, is;
TestField = NULL;
Property = NULL;
RetVal = -1;
nTestField = 12 * 12 * 12;
nxs_malloc(TestField, nTestField);
if (TestField == NULL) {
SetSgError("Not enough core");
goto CleanAndReturn;
}
MarkLegalOrigins(SgInfo, TestField);
Maxh = Maxk = Maxl = 7;
Minh = Mink = Minl = -7;
nProperty = (Maxh - Minh + 1)
* (Maxk - Mink + 1)
* (Maxl - Minl + 1);
nxs_malloc(Property, nProperty);
if (Property == NULL) {
SetSgError("Not enough core");
goto CleanAndReturn;
}
pp = Property;
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, NULL);
if (SgError != NULL)
goto CleanAndReturn;
if (iList == 0)
*pp++ = Verify_ss(h, k, l, TestField);
else
*pp++ = -1;
}
pp = Property;
for (h = Minh; h <= Maxh; h++)
for (k = Mink; k <= Maxk; k++)
for (l = Minl; l <= Maxl; l++)
{
is = *pp++;
if (is >= 0) {
would_be = Is_ss(SgInfo, h, k, l);
if (is != would_be) {
RetVal = 0;
goto CleanAndReturn;
}
}
}
RetVal = 1;
CleanAndReturn:
if (Property) free(Property);
if (TestField) free(TestField);
return RetVal;
}
static Fprec DetFcalMaxQ(int UseRefrRefl, Fprec PeakRange)
{
int TT, h, k, l;
Fprec TTl, TTe, tanT, FWHM;
Fprec Q, FcalMaxQ;
if (ProfileEnd == 0.)
{
TTe = TwoThetaDeg(FobsMaxQ);
if (TTe == 0.)
TT = 179;
else {
TT = (int) TTe + 1;
if (TT > 179)
TT = 179;
}
ProfileEnd = (Fprec) TT;
}
TTe = ProfileGenEnd = ProfileEnd;
if (UseRefrRefl)
{
if (ProfileReferenceRefl.Mode == PRRM_hkl)
{
h = ProfileReferenceRefl.h;
k = ProfileReferenceRefl.k;
l = ProfileReferenceRefl.l;
if (IsSysAbsent_hkl(&SpgrInfo, h, k, l, NULL) != 0)
progerror("ProfileReferenceRefl hkl is systematically absent");
Q = Q_hkl(h, k, l, &LatConR);
TTe = TwoThetaDeg(Q);
}
else if ( ProfileReferenceRefl.Mode == PRRM_TTheta
&& ProfileReferenceRefl.TTheta > 0.)
{
Q = SetHighQ(ProfileReferenceRefl.TTheta);
if (Q == 0.)
TTe = 179.;
else
TTe = TwoThetaDeg(Q);
}
if (ProfileGenEnd < TTe)
ProfileGenEnd = TTe;
TTe = ProfileGenEnd;
}
if (PeakRange > 0.)
{
for (TT = (int) ProfileGenEnd; TT < 179; TT++)
{
tanT = AppTan(TT * .5 * PIover180);
FWHM = CalcFWHM(tanT);
if (FWHM >= 0.)
{
TTl = TT - FWHM * .5 * PeakRange;
if (TTl <= ProfileGenEnd && TTe < (Fprec)(TT + 1))
TTe = (Fprec)(TT + 1);
}
}
}
FcalMaxQ = Q_TTheta(TTe, LambdaLength);
return FcalMaxQ;
}
static Fprec SetHighQ(Fprec TTreference)
{
int iPass, InSphere, PrevInSphere, nHigherQ;
int h, k, l;
int Maxh, Maxk, Maxl;
int Minh, Mink, Minl;
Fprec dmin, Qref, Qmax, Q, HigherQ[2];
Qref = Q_TTheta(TTreference, LambdaLength);
if (Qref > 0.)
dmin = 1. / AppSqrt(Qref);
else
dmin = 0.;
CalcMaxhkl(&LatConR, &dmin, LambdaLength, &Maxh, &Maxk, &Maxl);
Qref = 1. / Square(dmin);
Qmax = 4. / Square(LambdaLength);
PrevInSphere = -1;
for (iPass = 0;; iPass++)
{
if (iPass % 3 == 0 && iPass != 0)
Maxh++;
else if (iPass % 3 == 1)
Maxk++;
else if (iPass % 3 == 2)
Maxl++;
if (iPass == 0 || iPass % 3 != 0)
(void) SetListMin_hkl(&SpgrInfo, 1,
Maxh, Maxk, Maxl, &Minh, &Mink, &Minl);
InSphere = 0;
nHigherQ = 0;
for (h = Minh; h <= Maxh; h++)
for (k = Mink; k <= Maxk; k++)
for (l = Minl; l <= Maxl; l++)
{
Q = Q_hkl(h, k, l, &LatConR);
if (Q > Qmax)
continue;
InSphere++;
if (Q <= Qref)
continue;
if (IsSysAbsent_hkl(&SpgrInfo, h, k, l, NULL) != 0)
continue;
if (IsHidden_hkl(&SpgrInfo, 1,
Minh, Mink, Minl,
Maxh, Maxk, Maxl,
h, k, l) != 0)
continue;
if (nHigherQ == 0)
{
HigherQ[0] = Q;
nHigherQ = 1;
}
else if (nHigherQ == 1 || HigherQ[1] > Q)
{
HigherQ[1] = Q;
nHigherQ = 2;
if (HigherQ[1] < HigherQ[0]) {
HigherQ[1] = HigherQ[0];
HigherQ[0] = Q;
}
}
}
if (nHigherQ == 2)
return HigherQ[1];
if (InSphere == PrevInSphere)
break;
PrevInSphere = InSphere;
}
if (Debug1)
Fprintf(stdout, "# SetHighQ(): nHigherQ = %d\n\n", nHigherQ);
return 0.;
}
static void BuildListFcal(Fprec FcalMaxQ)
{
int h, k, l, pass, iListFcal;
int Minh, Mink, Minl;
int Maxh, Maxk, Maxl;
int restriction;
Fprec dmin, Qmax, Q;
Fprec FcalAbs2;
CmplxFprec Fcal;
T_ListFcal *lfcal;
if (FcalMaxQ > 0.)
dmin = 1. / AppSqrt(FcalMaxQ);
else
dmin = 0.;
CalcMaxhkl(&LatConR, &dmin, LambdaLength, &Maxh, &Maxk, &Maxl);
Qmax = 1. / Square(dmin);
(void) SetListMin_hkl(&SpgrInfo, 1, Maxh, Maxk, Maxl, &Minh, &Mink, &Minl);
MaxFcal = 0;
nListFcal = iListFcal = 0;
for (pass = 0; pass < 2; pass++)
{
if (pass == 1 && nListFcal > 0)
CheckMalloc(ListFcal, nListFcal);
lfcal = ListFcal;
for (h = Minh; h <= Maxh; h++)
for (k = Mink; k <= Maxk; k++)
for (l = Minl; l <= Maxl; l++)
{
Q = Q_hkl(h, k, l, &LatConR);
if (Q > Qmax)
continue;
if (IsSysAbsent_hkl(&SpgrInfo, h, k, l, &restriction) != 0)
continue;
if (IsHidden_hkl(&SpgrInfo, 1,
Minh, Mink, Minl,
Maxh, Maxk, Maxl,
h, k, l) != 0)
continue;
if (pass == 0)
nListFcal++;
else
{
if (iListFcal >= nListFcal)
InternalError("iListFcal >= nListFcal");
CalcFcal(&Fcal, h, k, l);
FcalAbs2 = Fcal.r * Fcal.r + Fcal.i * Fcal.i;
if (MaxFcal < FcalAbs2) MaxFcal = FcalAbs2;
lfcal->h = h;
lfcal->k = k;
lfcal->l = l;
lfcal->restriction = restriction;
lfcal->Fcal.r = Fcal.r;
lfcal->Fcal.i = Fcal.i;
lfcal->Q = Q;
lfcal++;
iListFcal++;
}
}
}
MaxFcal = AppSqrt(MaxFcal);
if (iListFcal != nListFcal)
InternalError("iListFcal != nListFcal");
if (nListFcal > 1)
qsort((void *) ListFcal, nListFcal, sizeof (*ListFcal),
(SortFunction) ListFcalSortFunction);
}
