int main(void)
{
memset(&sys, 0, sizeof(sys));
sys.param = CheckMalloc(50*sizeof(sys.param[0]));
sys.entity = CheckMalloc(50*sizeof(sys.entity[0]));
sys.constraint = CheckMalloc(50*sizeof(sys.constraint[0]));
sys.failed = CheckMalloc(50*sizeof(sys.failed[0]));
sys.faileds = 50;
/*Example3d();*/
for(;;) {
Example2d();
sys.params = sys.constraints = sys.entities = 0;
break;
}
return 0;
}
static void
EstimateStripByteCounts(TIFF* tif, TIFFDirEntry* dir, uint16 dircount)
{
register TIFFDirEntry *dp;
register TIFFDirectory *td = &tif->tif_dir;
uint16 i;
if (td->td_stripbytecount)
_TIFFfree(td->td_stripbytecount);
td->td_stripbytecount = (uint32*)
CheckMalloc(tif, td->td_nstrips * sizeof (uint32),
"for \"StripByteCounts\" array");
if (td->td_compression != COMPRESSION_NONE) {
uint32 space = (uint32)(sizeof (TIFFHeader)
+ sizeof (uint16)
+ (dircount * sizeof (TIFFDirEntry))
+ sizeof (uint32));
toff_t filesize = TIFFGetFileSize(tif);
uint16 n;
/* calculate amount of space used by indirect values */
for (dp = dir, n = dircount; n > 0; n--, dp++) {
uint32 cc = dp->tdir_count*tiffDataWidth[dp->tdir_type];
if (cc > sizeof (uint32))
space += cc;
}
space = filesize - space;
if (td->td_planarconfig == PLANARCONFIG_SEPARATE)
space /= td->td_samplesperpixel;
for (i = 0; i < td->td_nstrips; i++)
td->td_stripbytecount[i] = space;
/*
* This gross hack handles the case were the offset to
* the last strip is past the place where we think the strip
* should begin. Since a strip of data must be contiguous,
* it's safe to assume that we've overestimated the amount
* of data in the strip and trim this number back accordingly.
*/
i--;
if (((toff_t)(td->td_stripoffset[i]+td->td_stripbytecount[i]))
> filesize)
td->td_stripbytecount[i] =
filesize - td->td_stripoffset[i];
} else {
uint32 rowbytes = TIFFScanlineSize(tif);
uint32 rowsperstrip = td->td_imagelength/td->td_stripsperimage;
for (i = 0; i < td->td_nstrips; i++)
td->td_stripbytecount[i] = rowbytes*rowsperstrip;
}
TIFFSetFieldBit(tif, FIELD_STRIPBYTECOUNTS);
if (!TIFFFieldSet(tif, FIELD_ROWSPERSTRIP))
td->td_rowsperstrip = td->td_imagelength;
}
/*
* Read the next TIFF directory from a file
* and convert it to the internal format.
* We read directories sequentially.
*/
int
TIFFReadDirectory(TIFF* tif)
{
register TIFFDirEntry* dp;
register int n;
register TIFFDirectory* td;
TIFFDirEntry* dir;
int iv;
long v;
double dv;
const TIFFFieldInfo* fip;
int fix;
uint16 dircount;
toff_t nextdiroff;
char* cp;
int diroutoforderwarning = 0;
tif->tif_diroff = tif->tif_nextdiroff;
if (tif->tif_diroff == 0) /* no more directories */
return (0);
/*
* Cleanup any previous compression state.
*/
(*tif->tif_cleanup)(tif);
tif->tif_curdir++;
nextdiroff = 0;
if (!isMapped(tif)) {
if (!SeekOK(tif, tif->tif_diroff)) {
TIFFError(tif->tif_name,
"Seek error accessing TIFF directory");
return (0);
}
if (!ReadOK(tif, &dircount, sizeof (uint16))) {
TIFFError(tif->tif_name,
"Can not read TIFF directory count");
return (0);
}
if (tif->tif_flags & TIFF_SWAB)
TIFFSwabShort(&dircount);
dir = (TIFFDirEntry *)CheckMalloc(tif,
dircount * sizeof (TIFFDirEntry), "to read TIFF directory");
if (dir == NULL)
return (0);
if (!ReadOK(tif, dir, dircount*sizeof (TIFFDirEntry))) {
TIFFError(tif->tif_name, "Can not read TIFF directory");
goto bad;
}
/*
* Read offset to next directory for sequential scans.
*/
(void) ReadOK(tif, &nextdiroff, sizeof (uint32));
} else {
toff_t off = tif->tif_diroff;
if (off + sizeof (uint16) > tif->tif_size) {
TIFFError(tif->tif_name,
"Can not read TIFF directory count");
return (0);
} else
_TIFFmemcpy(&dircount, tif->tif_base + off, sizeof (uint16));
off += sizeof (uint16);
if (tif->tif_flags & TIFF_SWAB)
TIFFSwabShort(&dircount);
dir = (TIFFDirEntry *)CheckMalloc(tif,
dircount * sizeof (TIFFDirEntry), "to read TIFF directory");
if (dir == NULL)
return (0);
if (off + dircount*sizeof (TIFFDirEntry) > tif->tif_size) {
TIFFError(tif->tif_name, "Can not read TIFF directory");
goto bad;
} else
_TIFFmemcpy(dir, tif->tif_base + off,
dircount*sizeof (TIFFDirEntry));
off += dircount* sizeof (TIFFDirEntry);
if (off + sizeof (uint32) <= tif->tif_size)
_TIFFmemcpy(&nextdiroff, tif->tif_base+off, sizeof (uint32));
}
if (tif->tif_flags & TIFF_SWAB)
TIFFSwabLong(&nextdiroff);
tif->tif_nextdiroff = nextdiroff;
tif->tif_flags &= ~TIFF_BEENWRITING; /* reset before new dir */
/*
* Setup default value and then make a pass over
* the fields to check type and tag information,
* and to extract info required to size data
* structures. A second pass is made afterwards
* to read in everthing not taken in the first pass.
*/
td = &tif->tif_dir;
/* free any old stuff and reinit */
TIFFFreeDirectory(tif);
TIFFDefaultDirectory(tif);
/*
* Electronic Arts writes gray-scale TIFF files
* without a PlanarConfiguration directory entry.
* Thus we setup a default value here, even though
* the TIFF spec says there is no default value.
*/
TIFFSetField(tif, TIFFTAG_PLANARCONFIG, PLANARCONFIG_CONTIG);
/*
* Sigh, we must make a separate pass through the
* directory for the following reason:
*
* We must process the Compression tag in the first pass
* in order to merge in codec-private tag definitions (otherwise
* we may get complaints about unknown tags). However, the
* Compression tag may be dependent on the SamplesPerPixel
* tag value because older TIFF specs permited Compression
* to be written as a SamplesPerPixel-count tag entry.
* Thus if we don't first figure out the correct SamplesPerPixel
* tag value then we may end up ignoring the Compression tag
* value because it has an incorrect count value (if the
* true value of SamplesPerPixel is not 1).
*
* It sure would have been nice if Aldus had really thought
* this stuff through carefully.
*/
for (dp = dir, n = dircount; n > 0; n--, dp++) {
if (tif->tif_flags & TIFF_SWAB) {
TIFFSwabArrayOfShort(&dp->tdir_tag, 2);
TIFFSwabArrayOfLong(&dp->tdir_count, 2);
}
if (dp->tdir_tag == TIFFTAG_SAMPLESPERPIXEL) {
if (!TIFFFetchNormalTag(tif, dp))
goto bad;
dp->tdir_tag = IGNORE;
}
}
/*
* First real pass over the directory.
*/
fix = 0;
for (dp = dir, n = dircount; n > 0; n--, dp++) {
/*
* Find the field information entry for this tag.
* Added check for tags to ignore ... [BFC]
*/
if( TIFFReassignTagToIgnore(TIS_EXTRACT, dp->tdir_tag) )
dp->tdir_tag = IGNORE;
if (dp->tdir_tag == IGNORE)
continue;
/*
* Silicon Beach (at least) writes unordered
* directory tags (violating the spec). Handle
* it here, but be obnoxious (maybe they'll fix it?).
*/
if (dp->tdir_tag < tif->tif_fieldinfo[fix]->field_tag) {
if (!diroutoforderwarning) {
TIFFWarning(tif->tif_name,
"invalid TIFF directory; tags are not sorted in ascending order");
diroutoforderwarning = 1;
}
fix = 0; /* O(n^2) */
}
while (fix < tif->tif_nfields &&
tif->tif_fieldinfo[fix]->field_tag < dp->tdir_tag)
fix++;
if (fix == tif->tif_nfields ||
tif->tif_fieldinfo[fix]->field_tag != dp->tdir_tag) {
TIFFWarning(tif->tif_name,
"unknown field with tag %d (0x%x) ignored",
dp->tdir_tag, dp->tdir_tag);
dp->tdir_tag = IGNORE;
fix = 0; /* restart search */
continue;
}
/*
* Null out old tags that we ignore.
*/
if (tif->tif_fieldinfo[fix]->field_bit == FIELD_IGNORE) {
ignore:
dp->tdir_tag = IGNORE;
continue;
}
/*
* Check data type.
*/
fip = tif->tif_fieldinfo[fix];
while (dp->tdir_type != (u_short) fip->field_type) {
if (fip->field_type == TIFF_ANY) /* wildcard */
break;
fip++, fix++;
if (fix == tif->tif_nfields ||
fip->field_tag != dp->tdir_tag) {
TIFFWarning(tif->tif_name,
"wrong data type %d for \"%s\"; tag ignored",
dp->tdir_type, fip[-1].field_name);
goto ignore;
}
}
/*
* Check count if known in advance.
*/
if (fip->field_readcount != TIFF_VARIABLE) {
uint32 expected = (fip->field_readcount == TIFF_SPP) ?
(uint32) td->td_samplesperpixel :
(uint32) fip->field_readcount;
if (!CheckDirCount(tif, dp, expected))
goto ignore;
}
switch (dp->tdir_tag) {
case TIFFTAG_COMPRESSION:
/*
* The 5.0 spec says the Compression tag has
* one value, while earlier specs say it has
* one value per sample. Because of this, we
* accept the tag if one value is supplied.
*/
if (dp->tdir_count == 1) {
v = TIFFExtractData(tif,
dp->tdir_type, dp->tdir_offset);
if (!TIFFSetField(tif, dp->tdir_tag, (int)v))
goto bad;
break;
}
if (!TIFFFetchPerSampleShorts(tif, dp, &iv) ||
!TIFFSetField(tif, dp->tdir_tag, iv))
goto bad;
dp->tdir_tag = IGNORE;
break;
case TIFFTAG_STRIPOFFSETS:
case TIFFTAG_STRIPBYTECOUNTS:
case TIFFTAG_TILEOFFSETS:
case TIFFTAG_TILEBYTECOUNTS:
TIFFSetFieldBit(tif, fip->field_bit);
break;
case TIFFTAG_IMAGEWIDTH:
case TIFFTAG_IMAGELENGTH:
case TIFFTAG_IMAGEDEPTH:
case TIFFTAG_TILELENGTH:
case TIFFTAG_TILEWIDTH:
case TIFFTAG_TILEDEPTH:
case TIFFTAG_PLANARCONFIG:
case TIFFTAG_ROWSPERSTRIP:
if (!TIFFFetchNormalTag(tif, dp))
goto bad;
dp->tdir_tag = IGNORE;
break;
case TIFFTAG_EXTRASAMPLES:
(void) TIFFFetchExtraSamples(tif, dp);
dp->tdir_tag = IGNORE;
break;
}
}
/*
* Allocate directory structure and setup defaults.
*/
if (!TIFFFieldSet(tif, FIELD_IMAGEDIMENSIONS)) {
MissingRequired(tif, "ImageLength");
goto bad;
}
if (!TIFFFieldSet(tif, FIELD_PLANARCONFIG)) {
MissingRequired(tif, "PlanarConfiguration");
goto bad;
}
/*
* Setup appropriate structures (by strip or by tile)
*/
if (!TIFFFieldSet(tif, FIELD_TILEDIMENSIONS)) {
td->td_nstrips = TIFFNumberOfStrips(tif);
td->td_tilewidth = td->td_imagewidth;
td->td_tilelength = td->td_rowsperstrip;
td->td_tiledepth = td->td_imagedepth;
tif->tif_flags &= ~TIFF_ISTILED;
} else {
td->td_nstrips = TIFFNumberOfTiles(tif);
tif->tif_flags |= TIFF_ISTILED;
}
td->td_stripsperimage = td->td_nstrips;
if (td->td_planarconfig == PLANARCONFIG_SEPARATE)
td->td_stripsperimage /= td->td_samplesperpixel;
if (!TIFFFieldSet(tif, FIELD_STRIPOFFSETS)) {
MissingRequired(tif,
isTiled(tif) ? "TileOffsets" : "StripOffsets");
goto bad;
}
/*
* Second pass: extract other information.
*/
for (dp = dir, n = dircount; n > 0; n--, dp++) {
if (dp->tdir_tag == IGNORE)
continue;
switch (dp->tdir_tag) {
case TIFFTAG_MINSAMPLEVALUE:
case TIFFTAG_MAXSAMPLEVALUE:
case TIFFTAG_BITSPERSAMPLE:
/*
* The 5.0 spec says the Compression tag has
* one value, while earlier specs say it has
* one value per sample. Because of this, we
* accept the tag if one value is supplied.
*
* The MinSampleValue, MaxSampleValue and
* BitsPerSample tags are supposed to be written
* as one value/sample, but some vendors incorrectly
* write one value only -- so we accept that
* as well (yech).
*/
if (dp->tdir_count == 1) {
v = TIFFExtractData(tif,
dp->tdir_type, dp->tdir_offset);
if (!TIFFSetField(tif, dp->tdir_tag, (int)v))
goto bad;
break;
}
/* fall thru... */
case TIFFTAG_DATATYPE:
case TIFFTAG_SAMPLEFORMAT:
if (!TIFFFetchPerSampleShorts(tif, dp, &iv) ||
!TIFFSetField(tif, dp->tdir_tag, iv))
goto bad;
break;
case TIFFTAG_SMINSAMPLEVALUE:
case TIFFTAG_SMAXSAMPLEVALUE:
if (!TIFFFetchPerSampleAnys(tif, dp, &dv) ||
!TIFFSetField(tif, dp->tdir_tag, dv))
goto bad;
break;
case TIFFTAG_STRIPOFFSETS:
case TIFFTAG_TILEOFFSETS:
if (!TIFFFetchStripThing(tif, dp,
td->td_nstrips, &td->td_stripoffset))
goto bad;
break;
case TIFFTAG_STRIPBYTECOUNTS:
case TIFFTAG_TILEBYTECOUNTS:
if (!TIFFFetchStripThing(tif, dp,
td->td_nstrips, &td->td_stripbytecount))
goto bad;
break;
case TIFFTAG_COLORMAP:
case TIFFTAG_TRANSFERFUNCTION:
/*
* TransferFunction can have either 1x or 3x data
* values; Colormap can have only 3x items.
*/
v = 1L<<td->td_bitspersample;
if (dp->tdir_tag == TIFFTAG_COLORMAP ||
dp->tdir_count != (uint32) v) {
if (!CheckDirCount(tif, dp, (uint32)(3*v)))
break;
}
v *= sizeof (uint16);
cp = CheckMalloc(tif, dp->tdir_count * sizeof (uint16),
"to read \"TransferFunction\" tag");
if (cp != NULL) {
if (TIFFFetchData(tif, dp, cp)) {
/*
* This deals with there being only
* one array to apply to all samples.
*/
uint32 c =
(uint32)1 << td->td_bitspersample;
if (dp->tdir_count == c)
v = 0;
TIFFSetField(tif, dp->tdir_tag,
cp, cp+v, cp+2*v);
}
_TIFFfree(cp);
}
break;
case TIFFTAG_PAGENUMBER:
case TIFFTAG_HALFTONEHINTS:
case TIFFTAG_YCBCRSUBSAMPLING:
case TIFFTAG_DOTRANGE:
(void) TIFFFetchShortPair(tif, dp);
break;
#ifdef COLORIMETRY_SUPPORT
case TIFFTAG_REFERENCEBLACKWHITE:
(void) TIFFFetchRefBlackWhite(tif, dp);
break;
#endif
/* BEGIN REV 4.0 COMPATIBILITY */
case TIFFTAG_OSUBFILETYPE:
v = 0;
switch (TIFFExtractData(tif, dp->tdir_type,
dp->tdir_offset)) {
case OFILETYPE_REDUCEDIMAGE:
v = FILETYPE_REDUCEDIMAGE;
break;
case OFILETYPE_PAGE:
v = FILETYPE_PAGE;
break;
}
if (v)
(void) TIFFSetField(tif,
TIFFTAG_SUBFILETYPE, (int)v);
break;
/* END REV 4.0 COMPATIBILITY */
default:
(void) TIFFFetchNormalTag(tif, dp);
break;
}
}
/*
* Verify Palette image has a Colormap.
*/
if (td->td_photometric == PHOTOMETRIC_PALETTE &&
!TIFFFieldSet(tif, FIELD_COLORMAP)) {
MissingRequired(tif, "Colormap");
goto bad;
}
/*
* Attempt to deal with a missing StripByteCounts tag.
*/
if (!TIFFFieldSet(tif, FIELD_STRIPBYTECOUNTS)) {
/*
* Some manufacturers violate the spec by not giving
* the size of the strips. In this case, assume there
* is one uncompressed strip of data.
*/
if ((td->td_planarconfig == PLANARCONFIG_CONTIG &&
td->td_nstrips > 1) ||
(td->td_planarconfig == PLANARCONFIG_SEPARATE &&
td->td_nstrips != td->td_samplesperpixel)) {
MissingRequired(tif, "StripByteCounts");
goto bad;
}
TIFFWarning(tif->tif_name,
"TIFF directory is missing required \"%s\" field, calculating from imagelength",
_TIFFFieldWithTag(tif,TIFFTAG_STRIPBYTECOUNTS)->field_name);
EstimateStripByteCounts(tif, dir, dircount);
#define BYTECOUNTLOOKSBAD \
((td->td_stripbytecount[0] == 0 && td->td_stripoffset[0] != 0) || \
(td->td_compression == COMPRESSION_NONE && \
td->td_stripbytecount[0] > TIFFGetFileSize(tif) - td->td_stripoffset[0]))
} else if (td->td_nstrips == 1 && BYTECOUNTLOOKSBAD) {
/*
* Plexus (and others) sometimes give a value
* of zero for a tag when they don't know what
* the correct value is! Try and handle the
* simple case of estimating the size of a one
* strip image.
*/
TIFFWarning(tif->tif_name,
"Bogus \"%s\" field, ignoring and calculating from imagelength",
_TIFFFieldWithTag(tif,TIFFTAG_STRIPBYTECOUNTS)->field_name);
EstimateStripByteCounts(tif, dir, dircount);
}
if (dir)
_TIFFfree((char *)dir);
if (!TIFFFieldSet(tif, FIELD_MAXSAMPLEVALUE))
td->td_maxsamplevalue = (uint16)((1L<<td->td_bitspersample)-1);
/*
* Setup default compression scheme.
*/
if (!TIFFFieldSet(tif, FIELD_COMPRESSION))
TIFFSetField(tif, TIFFTAG_COMPRESSION, COMPRESSION_NONE);
/*
* Some manufacturers make life difficult by writing
* large amounts of uncompressed data as a single strip.
* This is contrary to the recommendations of the spec.
* The following makes an attempt at breaking such images
* into strips closer to the recommended 8k bytes. A
* side effect, however, is that the RowsPerStrip tag
* value may be changed.
*/
if (td->td_nstrips == 1 && td->td_compression == COMPRESSION_NONE &&
(tif->tif_flags & (TIFF_STRIPCHOP|TIFF_ISTILED)) == TIFF_STRIPCHOP)
ChopUpSingleUncompressedStrip(tif);
/*
* Reinitialize i/o since we are starting on a new directory.
*/
tif->tif_row = (uint32) -1;
tif->tif_curstrip = (tstrip_t) -1;
tif->tif_col = (uint32) -1;
tif->tif_curtile = (ttile_t) -1;
tif->tif_tilesize = TIFFTileSize(tif);
tif->tif_scanlinesize = TIFFScanlineSize(tif);
return (1);
bad:
if (dir)
_TIFFfree(dir);
return (0);
}
void TriaLoop(int MaximumTrials, int nTrialsPerPhaseSet)
{
T_PhaseCode *PhaseCode, *FixedCode;
T_FourierParameters FP[1];
T_PeakFlags *PeakFlags;
Fprec *Surface;
int StatLoadNextPhaseSet, iTrialsPerPhaseSet;
long PosLoadNextPhaseSet;
T_Ticks Ticks;
long CheckTime = -SignalFileCheckInterval;
nTrials = 0;
nConvergedPhases = 0;
nNotConvergedPhases = 0;
StatLoadNextPhaseSet = 0;
PosLoadNextPhaseSet = 1;
iTrialsPerPhaseSet = 0;
CheckMalloc(PhaseCode, nActivePhase);
FixedCode = NULL;
if (F_PhaseSetsFileName)
CheckMalloc(FixedCode, nActivePhase);
InitFourierParameters(FP, CodeTransl, nActivePhase);
CheckMalloc(PeakFlags, Nx * Ny * Nz);
DS_MarkEquiv(&SpgrInfo, PeakFlags, Nx, Ny, Nz);
Surface = NULL;
if (F_SurfaceFileName) {
CheckMalloc(Surface, Nx * Ny * Nz);
LoadSurface(Surface, Nx, Ny, Nz, PeakFlags);
}
/* initialize random number generator */
DoRandomInitialization();
(void) GetTicks(&Ticks);
PrintTicks(stdout, &Ticks, "# Time ", " Start of TriaLoop\n");
Fflush(stdout);
for (;;)
{
if (F_SignalFileName)
{
if (Ticks.sec_since_some_day - CheckTime >= SignalFileCheckInterval)
{
CheckSignalFile();
CheckTime = Ticks.sec_since_some_day;
}
}
if (QuitProgram)
break;
if ( FixedCode
&& ( StatLoadNextPhaseSet == 0
|| iTrialsPerPhaseSet >= nTrialsPerPhaseSet))
{
PosLoadNextPhaseSet = LoadNextPhaseSet(NULL) + 1;
Fprintf(stdout,
"# Looking for next phase set, starting at line #%ld in file %s\n",
PosLoadNextPhaseSet, F_PhaseSetsFileName);
StatLoadNextPhaseSet = LoadNextPhaseSet(FixedCode);
if (StatLoadNextPhaseSet == -1)
break;
iTrialsPerPhaseSet = 0;
}
Fprintf(stdout, "WoT %d", nTrials);
if (FixedCode)
Fprintf(stdout, " PosPhaseSet %ld Fixed %ld Random %d Trial %d",
PosLoadNextPhaseSet,
(long) nActivePhase - StatLoadNextPhaseSet,
StatLoadNextPhaseSet,
iTrialsPerPhaseSet);
putc('\n', stdout);
Fflush(stdout);
CurrPhaseCode_nCallRanmar = NextPhaseCode(PhaseCode, FixedCode);
RecyclePhases(FP, PeakFlags, Surface, PhaseCode);
nTrials++;
if (FixedCode) iTrialsPerPhaseSet++;
(void) GetTicks(&Ticks);
PrintTicks(stdout, &Ticks, "# Time ", "\n");
Fflush(stdout);
if (MaximumTrials && MaximumTrials <= nTrials)
break;
}
if (Surface) AppFree(Surface, Nx * Ny * Nz);
AppFree(PeakFlags, Nx * Ny * Nz);
FreeFourierParameters(FP);
PrintTicks(stdout, NULL, "# Time ", " End of TriaLoop\n");
}
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);
}
void CollectionLists(int FlagPrintList_hkl,
int PowderStepScan, const char *fnStdPeak)
{
Fprec FcalMaxQ;
int nProfileSteps;
Fprec *ProfileCounts, PeakRange;
T_StdPeak *StdPeak, StdPeakBuf[1];
StdPeak = NULL;
if (PowderStepScan)
{
if (ProfilePeakShape == PPS_StdPeak)
{
StdPeak = StdPeakBuf;
LoadStdPeak(fnStdPeak, StdPeak);
PeakRange = StdPeak->Range;
}
else
PeakRange = PseudoVoigtPeakRange;
FcalMaxQ = DetFcalMaxQ(1, PeakRange);
}
else
FcalMaxQ = DetFcalMaxQ(1, 0.);
EchoProfileSettings(stdout);
PrepListSE();
BuildListFcal(FcalMaxQ);
Fprintf(stdout, "# FcalMaxQ = %.6g => 2-theta %.6g\n",
FcalMaxQ, TwoThetaDeg(FcalMaxQ));
Fprintf(stdout, "# nListFcal = %d\n\n", nListFcal);
SetProfileReferenceReflIndex();
if (FlagPrintList_hkl)
PrintListCollection();
if (PowderStepScan)
{
nProfileSteps = INT_ROUNDED(ProfileGenEnd / ProfileStep) + 1;
CheckMalloc(ProfileCounts, nProfileSteps);
Fprintf(stdout, "# nProfileSteps = %d\n\n", nProfileSteps);
CalcProfile(ProfileCounts, nProfileSteps, StdPeak);
PrintProfile(ProfileCounts, nProfileSteps, StdPeak);
AppFree(ProfileCounts, nProfileSteps);
}
AppFree(ListFcal, nListFcal);
ListFcal = NULL;
nListFcal = 0;
FreeListSE();
if (StdPeak) {
AppFree(StdPeak->Title, strlen(StdPeak->Title) + 1);
AppFree(StdPeak->C, StdPeak->nSteps);
}
}
static void PrepListSE(void)
{
int iS, iSE, AtomsPerUnitCell;
T_Site *S;
T_fVector *SymEquiv;
int MaxSymEquiv;
T_ListSymEquiv *LSE;
Fprec Dist2ConsiderSame;
Fprec MaxDist2ConsideredSame;
Fprec MinDist2Distinct;
if (ListSE != NULL)
InternalError("ListSE != NULL");
CheckMalloc(ListSE, nSite);
MaxSymEquiv = SpgrInfo.OrderL;
CheckMalloc(SymEquiv, MaxSymEquiv);
Dist2ConsiderSame = .01 * .01; /* ARBITRARY */
MaxDist2ConsideredSame = -1.;
MinDist2Distinct = MaxLatticeTr2;
LSE = ListSE;
for (iS = 0, S = Site; iS < nSite; iS++, S++)
{
LSE->nSE = CalcSymEquiv(S->x, S->y, S->z,
SymEquiv, MaxSymEquiv,
Dist2ConsiderSame,
&MaxDist2ConsideredSame,
&MinDist2Distinct,
NULL, 0);
CheckMalloc(LSE->SE, LSE->nSE);
for (iSE = 0; iSE < LSE->nSE; iSE++)
{
LSE->SE[iSE].x = SymEquiv[iSE].x;
LSE->SE[iSE].y = SymEquiv[iSE].y;
LSE->SE[iSE].z = SymEquiv[iSE].z;
}
LSE++;
}
AppFree(SymEquiv, MaxSymEquiv);
Fprintf(stdout, ">Begin UnitCellContents\n");
AtomsPerUnitCell = 0;
LSE = ListSE;
for (iS = 0, S = Site; iS < nSite; iS++, S++)
{
Fprintf(stdout,
" %4d %-6s %7.4f %7.4f %7.4f %-4.4s %5.2f %7.3f\n",
LSE->nSE,
S->Label,
S->x, S->y, S->z,
S->SF_Info.Lbl,
S->Occ, S->Uiso);
for (iSE = 1; iSE < LSE->nSE; iSE++)
Fprintf(stdout, " %7.4f %7.4f %7.4f\n",
LSE->SE[iSE].x, LSE->SE[iSE].y, LSE->SE[iSE].z);
AtomsPerUnitCell += LSE->nSE;
LSE++;
}
Fprintf(stdout, "# Atoms / UnitCell = %d\n",
AtomsPerUnitCell);
if (MaxDist2ConsideredSame >= 0.)
Fprintf(stdout, "# MaxDist_ConsideredSame = %.4f\n",
sqrt(MaxDist2ConsideredSame));
Fprintf(stdout, "# MinDist_Distinct = %.4f\n",
sqrt(MinDist2Distinct));
Fprintf(stdout, ">End UnitCellContents\n\n");
}