int main(int argc, char *argv[])
{
int i, n, HaveSpace, pos_hsym;
int F_Convention, Last_F_Convention;
int F_ListTable, F_CIF;
int F_XYZ, F_AllXYZ, F_Maple;
int F_Space, F_Shelx, F_Schakal;
int F_hklList;
int F_Standard, F_UnitCell;
int F_Verbose, F_Verify, F_ClearError;
T_LatticeConstants LatConA, LatConB;
char *cp, xtrac;
const char *SgName;
const T_TabSgName *tsgn;
T_SgInfo SpgrInfo[2], BC_SgInfo, *SgInfo;
int nSgList, iSgList;
T_SgList SgList[2];
T_RTMx *CBMx, *InvCBMx;
T_RTMx CCBMx, CInvCBMx;
/*
Macintosh extras (Courtesy Jon Tischler <*****@*****.**>)
*/
#ifdef __THINK__
console_options.nrows = CONSOLE_LINES;
console_options.ncols = CONSOLE_COLUMNS;
console_options.title = "\psgInfo version 1.0.1";
#endif
#ifdef __MWERKS__
SIOUXSettings.autocloseonquit = false;
SIOUXSettings.asktosaveonclose = true;
SIOUXSettings.columns = CONSOLE_COLUMNS;
SIOUXSettings.rows = CONSOLE_LINES;
#endif
#if defined(__THINK__) || defined(__MWERKS__)
argc = ccommand(&argv);
#endif
nSgList = 0;
F_Convention = 'A'; Last_F_Convention = 0;
F_ListTable = 0;
F_CIF = 0;
F_XYZ = 0;
F_AllXYZ = 0;
F_Maple = 0;
F_Space = 0;
F_Shelx = 0;
F_Schakal = 0;
F_hklList = 0;
F_Standard = 0;
F_UnitCell = 0;
F_Verbose = 0;
F_Verify = 0;
F_ClearError = 0;
for (i = 1; i < argc; i++)
{
if (str_icmp(argv[i], "-Hall") == 0) {
F_Convention = 'H';
Last_F_Convention = 0;
}
else if (str_icmp(argv[i], "-VolA") == 0) {
F_Convention = 'A';
Last_F_Convention = 'A';
}
else if ( str_icmp(argv[i], "-VolI") == 0
|| str_icmp(argv[i], "-Vol1") == 0) {
F_Convention = 'I';
Last_F_Convention = 'I';
}
else if (str_ibegin(argv[i], "-ListTable") == 0)
{
cp = argv[i] + 10;
if (*cp == '\0')
F_ListTable = -1;
else if (*cp++ == '=')
{
n = sscanf(cp, "%d%c", &F_ListTable, &xtrac);
if (n != 1 || F_ListTable < 1
|| F_ListTable > 230) usage();
}
else
usage();
}
else if (str_icmp(argv[i], "-CIF") == 0)
F_CIF = 1;
else if (str_icmp(argv[i], "-XYZ") == 0)
F_XYZ = 1;
else if (str_icmp(argv[i], "-AllXYZ") == 0)
F_AllXYZ = 1;
else if (str_icmp(argv[i], "-Maple") == 0)
F_Maple = 1;
else if (str_icmp(argv[i], "-Space") == 0)
F_Space = 1;
else if (str_icmp(argv[i], "-Shelx") == 0)
F_Shelx = 1;
else if (str_icmp(argv[i], "-Schakal") == 0)
F_Schakal = 1;
else if (str_icmp(argv[i], "-hklList") == 0)
F_hklList = 1;
else if (str_icmp(argv[i], "-Standard") == 0)
F_Standard = 1;
else if (str_ibegin(argv[i], "-UnitCell=") == 0)
{
F_UnitCell = sscanf(&argv[i][10], "%lf%lf%lf%lf%lf%lf",
&LatConA.a, &LatConA.b, &LatConA.c,
&LatConA.alpha, &LatConA.beta, &LatConA.gamma);
if (F_UnitCell < 1)
usage();
if (F_UnitCell > 3) LatConA.alpha *= PIover180;
if (F_UnitCell > 4) LatConA.beta *= PIover180;
if (F_UnitCell > 5) LatConA.gamma *= PIover180;
}
else if (str_icmp(argv[i], "-v") == 0)
F_Verbose = 1;
else if (str_icmp(argv[i], "-Verify") == 0)
F_Verify = 1;
else if (str_icmp(argv[i], "-ClearError") == 0)
F_ClearError = 1;
else if (nSgList < 2)
{
SgName = argv[i];
while (*SgName == ' ' || *SgName == '\t') SgName++;
if (F_Convention == 'H' && isdigit(*SgName))
SgList[nSgList].Convention = 'A';
else
SgList[nSgList].Convention = F_Convention;
SgList[nSgList].SgName = SgName;
SgList[nSgList].InpTSgN = NULL;
SgList[nSgList].RefTSgN = NULL;
nSgList++;
}
else
usage();
}
if (F_ListTable)
{
ListTabSgName(F_ListTable, Last_F_Convention, stdout);
PrintClearSgError(1, 0);
putc('\n', stdout);
}
if (F_CIF)
{
ListCIF(stdout);
PrintClearSgError(1, 0);
putc('\n', stdout);
}
if (nSgList == 0)
{
if (F_ListTable == 0 && F_CIF == 0)
usage();
else
exit(0);
}
if (F_Space == 0)
{
putc('#', stdout);
for (i = 0; i < argc; i++)
{
putc(' ', stdout);
HaveSpace = 0;
if (i) {
for (n = 0; argv[i][n]; n++) {
if (isspace(argv[i][n])) {
HaveSpace = 1;
break;
}
}
}
if (HaveSpace == 0)
fprintf(stdout, "%s", argv[i]);
else
{
putc('"', stdout);
for (n = 0; argv[i][n]; n++)
if (argv[i][n] == '"') putc('+', stdout);
else putc(argv[i][n], stdout);
putc('"', stdout);
}
}
putc('\n', stdout);
}
BC_SgInfo.MaxList = 0;
BC_SgInfo.ListSeitzMx = NULL;
BC_SgInfo.ListRotMxInfo = NULL;
for (iSgList = 0; iSgList < nSgList; iSgList++)
{
if (iSgList) putc('\n', stdout);
if (nSgList > 1 || F_Standard)
fprintf(stdout, "Setting %c:\n\n", "AB"[iSgList]);
SgInfo = &SpgrInfo[iSgList];
SgInfo->MaxList = 192;
SgInfo->ListSeitzMx
= malloc(SgInfo->MaxList * sizeof (*SgInfo->ListSeitzMx));
if (SgInfo->ListSeitzMx == NULL) NotEnoughCore();
#ifndef No_ListRotMxInfo
SgInfo->ListRotMxInfo
= malloc(SgInfo->MaxList * sizeof (*SgInfo->ListRotMxInfo));
if (SgInfo->ListRotMxInfo == NULL) NotEnoughCore();
#else
SgInfo->ListRotMxInfo = NULL;
#endif
F_Convention = SgList[iSgList].Convention;
SgName = SgList[iSgList].SgName;
tsgn = NULL;
if (F_Convention == 'A' || F_Convention == 'I')
{
tsgn = FindTabSgNameEntry(SgName, F_Convention);
if (tsgn == NULL)
{
PrintClearSgError(1, 0);
progerror("Error: Unknown Space Group Symbol");
}
if (F_Space == 0)
{
fprintf(stdout, "Space Group ");
PrintTabSgNameEntry(tsgn, 0, 0, stdout);
putc('\n', stdout);
}
SgName = tsgn->HallSymbol;
}
SgList[iSgList].InpTSgN = tsgn;
InitSgInfo(SgInfo);
SgInfo->TabSgName = tsgn;
if (tsgn) SgInfo->GenOption = 1;
pos_hsym = ParseHallSymbol(SgName, SgInfo);
if (SgError != NULL)
{
fprintf(stdout, " %s\n", SgName);
for (i = 0; i < pos_hsym; i++) putc('-', stdout);
fprintf(stdout, "---^\n");
fprintf(stdout, "%s\n", SgError);
exit(1);
}
if (CompleteSgInfo(SgInfo) != 0)
PrintClearSgError(F_ClearError, 1);
if (tsgn == NULL && F_Space == 0)
{
if (SgInfo->TabSgName)
{
fprintf(stdout, "Space Group ");
PrintTabSgNameEntry(SgInfo->TabSgName, 0, 0, stdout);
putc('\n', stdout);
}
else
fprintf(stdout, "Hall Symbol %s\n", SgInfo->HallSymbol);
}
PrintClearSgError(F_ClearError, 0);
#if USE_GS_SI
if (Try_GS_si(SgInfo) < 0)
#else
if (Set_si(SgInfo) < 0)
#endif
PrintClearSgError(F_ClearError, 1);
if (F_Space == 0) {
ListSgInfo(SgInfo, F_XYZ, F_Verbose, stdout);
PrintClearSgError(F_ClearError, 0);
}
if (F_AllXYZ) {
PutAllXYZ(SgInfo, stdout);
PrintClearSgError(F_ClearError, 0);
}
if (F_Maple) {
PutMaple(SgInfo, stdout);
PrintClearSgError(F_ClearError, 0);
}
if (F_Space) {
PutSpaceSymFile(SgInfo, stdout);
PrintClearSgError(F_ClearError, 0);
}
if (F_Shelx) {
PutShelx(SgInfo, stdout);
PrintClearSgError(F_ClearError, 0);
}
if (F_Schakal) {
PutSchakal(SgInfo, stdout);
PrintClearSgError(F_ClearError, 0);
}
if (F_hklList) {
Simple_hklList(SgInfo, 4, 4, 4, F_Verbose);
PrintClearSgError(F_ClearError, 0);
}
if (nSgList > 1 || F_Standard)
{
CBMx = &SgList[iSgList].CBMx;
InvCBMx = &SgList[iSgList].InvCBMx;
SgList[iSgList].RefTSgN = FindReferenceSpaceGroup(SgInfo,
CBMx, InvCBMx);
PrintClearSgError(F_ClearError, 0);
if (SgList[iSgList].RefTSgN)
{
if (F_Verbose || F_Verify)
{
fprintf(stdout, "Change of Basis => Reference Setting ");
PrintTabSgNameEntry(SgList[iSgList].RefTSgN, 0, 0, stdout);
putc('\n', stdout);
ShowCBMx(CBMx, InvCBMx, F_Maple);
PrintClearSgError(F_ClearError, 0);
}
if (F_Verify)
{
if (BC_SgInfo.MaxList == 0)
{
BC_SgInfo.MaxList = 192;
BC_SgInfo.ListSeitzMx
= malloc(BC_SgInfo.MaxList * sizeof (*BC_SgInfo.ListSeitzMx));
if (BC_SgInfo.ListSeitzMx == NULL) NotEnoughCore();
BC_SgInfo.ListRotMxInfo
= malloc(BC_SgInfo.MaxList * sizeof (*BC_SgInfo.ListRotMxInfo));
if (BC_SgInfo.ListRotMxInfo == NULL) NotEnoughCore();
}
InitSgInfo(&BC_SgInfo);
if (TransformSgInfo(SgInfo, CBMx, InvCBMx, &BC_SgInfo) == 0)
CompleteSgInfo(&BC_SgInfo);
if (SgError)
{
PrintClearSgError(F_ClearError, 0);
SgList[iSgList].RefTSgN = NULL;
}
else if (BC_SgInfo.TabSgName != SgList[iSgList].RefTSgN)
{
fprintf(stdout, "Hall Symbol %s\n", BC_SgInfo.HallSymbol);
SetSgError("Verify Error: Wrong CBMx/InvCBMx");
PrintClearSgError(F_ClearError, 0);
SgList[iSgList].RefTSgN = NULL;
}
else
fprintf(stdout, "Verify O.K.\n\n");
}
}
tsgn = SgList[iSgList].RefTSgN;
if (tsgn && F_Standard && nSgList == 1)
{
if (Last_F_Convention == 'A' || Last_F_Convention == 'I')
SgList[nSgList].Convention = Last_F_Convention;
else
SgList[nSgList].Convention = 'A';
SgList[nSgList].SgName = SchoenfliesSymbols[tsgn->SgNumber];
SgList[nSgList].InpTSgN = NULL;
SgList[nSgList].RefTSgN = NULL;
nSgList++;
}
}
}
if ( nSgList == 2
&& SgList[0].RefTSgN && SgList[1].RefTSgN
&& SgList[0].RefTSgN->SgNumber == SgList[1].RefTSgN->SgNumber)
{
putc('\n', stdout);
fprintf(stdout, "Change of Basis Setting A -> Setting B:\n");
RTMxMultiply( &CCBMx, &SgList[1].InvCBMx, &SgList[0].CBMx,
CRBF, CRBF * CTBF);
RTMxMultiply(&CInvCBMx, &SgList[0].InvCBMx, &SgList[1].CBMx,
CRBF, CRBF * CTBF);
for (i = 0; i < 12; i++)
{
if ( CCBMx.a[i] % CRBF) break;
if (CInvCBMx.a[i] % CRBF) break;
CCBMx.a[i] /= CRBF;
CInvCBMx.a[i] /= CRBF;
}
if (i < 12)
{
SetSgError("Internal Error: Can't combine CBMx's");
PrintClearSgError(1, 1);
}
else
{
ShowCBMx(&CCBMx, &CInvCBMx, F_Maple);
PrintClearSgError(F_ClearError, 0);
if (F_Verify)
{
InitSgInfo(&BC_SgInfo);
if (TransformSgInfo(&SpgrInfo[0], &CCBMx, &CInvCBMx, &BC_SgInfo) == 0)
CompleteSgInfo(&BC_SgInfo);
if (SgError)
PrintClearSgError(F_ClearError, 1);
else if (strcmp(SpgrInfo[1].HallSymbol, BC_SgInfo.HallSymbol) != 0)
{
fprintf(stdout, "Hall Symbol %s\n", SpgrInfo[1].HallSymbol);
fprintf(stdout, "Hall Symbol %s\n", BC_SgInfo.HallSymbol);
SetSgError("Verify Error: Wrong CBMx/InvCBMx");
PrintClearSgError(F_ClearError, 1);
}
else
fprintf(stdout, "Verify O.K.\n");
}
if (F_UnitCell)
{
putc('\n', stdout);
if (TransformLatticeConstants(&LatConA, F_UnitCell,
&LatConB, &SpgrInfo[0],
CInvCBMx.s.R) != 0)
PrintClearSgError(0, 1);
fprintf(stdout,
"Setting A UnitCell %.6g %.6g %.6g %.6g %.6g %.6g\n",
LatConA.a, LatConA.b, LatConA.c,
LatConA.alpha / PIover180,
LatConA.beta / PIover180,
LatConA.gamma / PIover180);
fprintf(stdout,
"Setting B UnitCell %.6g %.6g %.6g %.6g %.6g %.6g\n",
LatConB.a, LatConB.b, LatConB.c,
LatConB.alpha / PIover180,
LatConB.beta / PIover180,
LatConB.gamma / PIover180);
}
}
putc('\n', stdout);
}
exit(0); /* old VAX didn't like "return 0;" */
return 0;
}
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]);
}
}