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[])
{
int iarg, ifld, idata, n;
int lcount;
FILE *fpin;
char *fnin, buf[256], xtrac;
double Scale;
double Ttheta, Intens;
Scale = 1.;
fnin = NULL;
fpin = NULL;
for (iarg = 1; iarg < argc; iarg++)
{
if (argv[iarg][0] == '-') {
if (str_ibegin(argv[iarg], "-Scale=") == 0) {
n = sscanf(argv[iarg] + 7, "%lf %c", &Scale, &xtrac);
if (n != 1) usage();
}
else
usage();
}
else {
if (fnin) usage();
fnin = argv[iarg];
}
}
if (fnin == NULL)
fpin = stdin;
else
{
fpin = fopen(fnin, "r");
if (fpin == NULL)
{
fprintf(stderr, "%s: Can't open %s\n", progn, fnin);
exit(1);
}
}
ifld = 0;
idata = 0;
lcount = 0;
while (fgetline(fpin, buf, sizeof buf))
{
lcount++;
if (firstnonblank(buf) != '#')
{
n = sscanf(buf, "%lf%lf", &Ttheta, &Intens);
if (n != 2)
IllegalLine(fnin, lcount);
Intens *= Scale;
if (Intens < 1.) Intens = 1.;
if (ifld == 8)
{
putc('\n', stdout);
ifld = 0;
}
if (ifld == 0)
putc(' ', stdout);
fprintf(stdout, "%8.0f", Intens);
ifld++;
idata++;
if (idata == 4095) break;
}
}
if (fpin != stdin)
fclose(fpin);
if (ifld)
putc('\n', stdout);
fprintf(stdout, " %8.0f\n", 0.);
exit(0);
return 0;
}
