void SortSF_Tables(void)
{
int i;
Flag_SF_Tab_SortFunction = -1.;
for (i = 0; i < nSF_Tables; i++)
{
if (SF_Tables[i].nTab > 1)
{
qsort((void *) SF_Tables[i].Tab, SF_Tables[i].nTab,
sizeof (*(SF_Tables[i].Tab)),
(SortFunction) SF_Tab_SortFunction);
if (Flag_SF_Tab_SortFunction != -1.)
{
char buf[128];
Sprintf(buf,
"ScatteringFactor %.60s: duplicate sin(Theta)/Lambda %.6g",
SF_Tables[i].Label, Flag_SF_Tab_SortFunction);
progerror(buf);
}
}
}
}
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 Fprec CalcSF_SFT(T_SF_Tables *SFT, Fprec stol)
{
int hit;
Fprec f0;
int iTab;
T_SF_Tab *Tab;
Tab = SFT->Tab;
hit = 0;
for (iTab = 0; iTab < SFT->nTab; iTab++, Tab++)
{
if (stol <= Tab->stol)
{
hit = 1;
break;
}
}
if (hit == 0 || stol < SFT->Tab[0].stol)
{
char buf[128];
Sprintf(buf,
"ScatteringFactor %.60s: sinTovL = %.6g out of range",
SFT->Label, stol);
progerror(buf);
}
if (iTab == 0 || stol == Tab->stol)
f0 = Tab->f;
else
{ Tab--;
f0 = Tab[0].f + (Tab[1].f - Tab[0].f) * (Tab[1].stol - stol)
/ (Tab[1].stol - Tab[0].stol);
}
return f0;
}
static void NotEnoughCore(void)
{
progerror("Not enough core");
}
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;
}
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;
}
void CompleteSite(T_Site *S, int nS, T_AtomType *AT, int nAT)
{
int iS, iAT;
Fprec Occ, Uiso;
char buf[128];
T_AtomType *eAT;
for (iS = 0; iS < nS; iS++, S++)
{
if (S->SF_Info.Lbl)
{
if (CompleteSF_Info(&S->SF_Info, 1, 1) != 0)
{
Sprintf(buf, "Site %s %.60s: Unknown Scattering Factor Label",
S->Label, S->SF_Info.Lbl);
progerror(buf);
}
AppFree((char *) S->SF_Info.Lbl, strlen(S->SF_Info.Lbl) + 1);
}
else
{
S->SF_Info.Lbl = S->Label;
if (CompleteSF_Info(&S->SF_Info, 0, 1) != 0)
{
Sprintf(buf, "Site %s: Unknown Scattering Factor Label", S->Label);
progerror(buf);
}
}
if (S->SF_Info.SFT)
S->SF_Info.Lbl = S->SF_Info.SFT->Label;
else
S->SF_Info.Lbl = S->SF_Info.CAA->Label;
if (S->F_Occ == 0 || S->F_Uiso == 0)
{
for (iAT = 0, eAT = AT; iAT < nAT; iAT++, eAT++)
if (eAT->SF_Info.Lbl == S->SF_Info.Lbl) break;
if (iAT < nAT)
{
Occ = eAT->OccDefault;
Uiso = eAT->UisoDefault;
}
else
{
Occ = Df_OccDefault;
Uiso = Df_UisoDefault;
}
}
if (S->F_Occ == 0)
{
S->Occ = Occ;
S->F_Occ = -1;
}
if (S->F_Uiso == 0)
{
S->Uiso = Uiso;
S->F_Uiso = -1;
}
}
}
int CompleteSF_Info(T_SF_Info *SFI, int LblExact, int Set_f_stol_0)
{
int m;
const char *lt, *li;
int iSFT;
T_SF_Tables *SFT;
if (SFI->SFT || SFI->CAA || SFI->f_stol_0 != -1.)
InternalError("CompleteSF_Info(): SFI already set");
SFT = SF_Tables;
for (iSFT = 0; iSFT < nSF_Tables; iSFT++, SFT++)
{
if (str_icmp(SFT->Label, SFI->Lbl) == 0)
{
SFI->SFT = SFT;
break;
}
}
if (SFI->SFT == NULL && LblExact == 0)
{
SFT = SF_Tables;
for (iSFT = 0; iSFT < nSF_Tables; iSFT++, SFT++)
{
m = 0;
for (lt = SFT->Label, li = SFI->Lbl; isalpha(*lt); lt++, li++)
{
if (toupper(*lt) != toupper(*li))
{
m = 0;
break;
}
m++;
}
if (m)
{
SFI->SFT = SFT;
break;
}
}
}
if (SFI->SFT)
{
if (Set_f_stol_0)
{
if (SFI->SFT->Tab[0].stol != 0.)
{
char buf[128];
Sprintf(buf,
"ScatteringFactor %.60s: missing entry for sinTovL = 0",
SFI->SFT->Label);
progerror(buf);
}
SFI->f_stol_0 = SFI->SFT->Tab[0].f;
}
}
else
{
if (ModeScatteringFactorTable == 0)
{
SFI->CAA = FindSF_WK95_CAA(SFI->Lbl, LblExact);
// printf("atom: %s -> using xray scattering factors from WK95\n", SFI->Lbl);
if (NULL == SFI->CAA)
return -1;
if (Set_f_stol_0)
SFI->f_stol_0 = CalcSF_WK95_CAA(SFI->CAA, 0.);
}
// else if (ModeScatteringFactorTable == 1)
// {
// SFI->CAA = FindSF_IT92_CAA(SFI->Lbl, LblExact);
// printf("%s -> using scattering factors from IT92\n", SFI->Lbl);
// if (NULL == SFI->CAA)
// return -1;
//
// if (Set_f_stol_0)
// SFI->f_stol_0 = CalcSF_IT92_CAA(SFI->CAA, 0.);
// }
else if (ModeScatteringFactorTable == 2)
{
SFI->CAA = FindSF_IT4322(SFI->Lbl, LblExact); // StefS
// printf("atom: %s -> using electron scattering factors from IT 4.3.2.2\n", SFI->Lbl);
if (NULL == SFI->CAA)
return -1;
if (Set_f_stol_0)
SFI->f_stol_0 = CalcSF_IT4322(SFI->CAA, 0.);
}
else if (ModeScatteringFactorTable == 3)
{
SFI->CAA = FindSF_IT4323(SFI->Lbl, LblExact); // StefS
// printf("atom: %s -> using electron scattering factors from IT 4.3.2.3\n", SFI->Lbl);
if (NULL == SFI->CAA)
return -1;
if (Set_f_stol_0)
SFI->f_stol_0 = CalcSF_IT4323(SFI->CAA, 0.);
}
}
return 0;
}
int userinfo(void)
{
/* Declarations */
getmaxyx(stdscr, y,x); /* Screen Sizes */
uid_t uid;
gid_t gid;
struct passwd *pw;
uid = getuid();
gid = getgid();
WINDOW *uidlg; /* Prompt Username Window */
/* Draw to screen */
clear();
box(stdscr, ACS_VLINE, ACS_HLINE);
/* y x - Screens */
uidlg = newwin(6,61,6,8); /* User name input dialog */
box(uidlg, ACS_VLINE, ACS_HLINE);
wattron(uidlg, A_UNDERLINE);
mvwprintw(uidlg, 1, 20, "User Information");
wattroff(uidlg, A_UNDERLINE);
/* Buffer control */
if((loginname = malloc(sizeof(char) * USER_BUFFER + 1)) == NULL)
return(1);
echo(); /* Turns on Echo to see the text typed */
/* Username Prompt */
mvwprintw(uidlg, 3, 1, "Please type in username to look up:");
mvwprintw(uidlg, 3, 37, "______________");
wrefresh(uidlg);
/* Now We need to gain strings that is typed in */
/* Show a highlighted Field */
wattron(uidlg, A_REVERSE);
mvwprintw(uidlg, 3, 37, "______________");
wrefresh(uidlg);
mvwgetnstr(uidlg, 3,37, loginname, 15);
wattroff(uidlg, A_REVERSE);
noecho(); /* Removes Echo */
werase(uidlg);
/* Shows User Information */
refresh();
attron(A_UNDERLINE);
mvprintw(1, 25, "%s User Information", PROG_NAME); /* Title */
attroff(A_UNDERLINE);
refresh();
/* Process User Info now has error handling */
if (pw = getpwnam(loginname) == NULL) {
progerror();
free(loginname);
return 1;
}
else {
pw = getpwnam(loginname);
}
mvprintw(4, 10, "Username: "******"%s", pw->pw_name);
mvprintw(5, 10, "User ID: ");
mvprintw(5, 25, "%d", pw->pw_uid);
mvprintw(6, 10, "Group ID: ");
mvprintw(6, 25, "%d", pw->pw_gid);
mvprintw(7, 10, "Shell: ");
mvprintw(7, 25, "%s", pw->pw_shell);
mvprintw(8, 10, "Home dir: ");
mvprintw(8, 25, "%s", pw->pw_dir);
mvprintw(9, 10, "Comment: ");
mvprintw(9, 25, "%s", pw->pw_gecos);
mvprintw(15,20, "Press Enter to return after viewing");
getch();
free(loginname);
return 0;
}
