static void PutMaple(const T_SgInfo *SgInfo, FILE *fpout)
{
int iList, f, i;
int nTrV, iTrV, nLoopInv, iLoopInv;
const int *TrV;
T_RTMx SMx;
const T_RTMx *lsmx;
int iMatrix;
char buf0[8], buf1[8], buf2[8];
iMatrix = 0;
nLoopInv = Sg_nLoopInv(SgInfo);
nTrV = SgInfo->LatticeInfo->nTrVector;
TrV = SgInfo->LatticeInfo->TrVector;
for (iTrV = 0; iTrV < nTrV; iTrV++, TrV += 3)
{
for (iLoopInv = 0; iLoopInv < nLoopInv; iLoopInv++)
{
if (iLoopInv == 0) f = 1;
else f = -1;
lsmx = SgInfo->ListSeitzMx;
if (nLoopInv > 1 || nTrV > 1)
putc('#', fpout);
if (nTrV > 1)
fprintf(fpout, " +(%s %s %s)",
FormatFraction(TrV[0], STBF, 0, buf0, sizeof buf0 / sizeof (*buf0)),
FormatFraction(TrV[1], STBF, 0, buf1, sizeof buf1 / sizeof (*buf1)),
FormatFraction(TrV[2], STBF, 0, buf2, sizeof buf2 / sizeof (*buf2)));
if (nLoopInv > 1)
fprintf(fpout, " Inversion-Flag = %d", iLoopInv);
if (nLoopInv > 1 || nTrV > 1)
putc('\n', fpout);
for (iList = 0; iList < SgInfo->nList; iList++, lsmx++)
{
for (i = 0; i < 9; i++)
SMx.s.R[i] = f * lsmx->s.R[i];
for (i = 0; i < 3; i++)
SMx.s.T[i] = iModPositive(f * lsmx->s.T[i] + TrV[i], STBF);
fprintf(fpout, "m%d", ++iMatrix);
PrintMapleRTMx(&SMx, 1, STBF, NULL, fpout);
}
}
}
putc('\n', fpout);
}
static void PutSchakal(const T_SgInfo *SgInfo, FILE *fpout)
{
int iList, nMx, i;
int nTrV, iTrV;
const int *TrV;
T_RTMx SMx;
const T_RTMx *lsmx;
const char *xyz;
if (Sg_nLoopInv(SgInfo) == 2)
fprintf(fpout, "DU -x,-y,-z\n");
nTrV = SgInfo->LatticeInfo->nTrVector;
TrV = SgInfo->LatticeInfo->TrVector;
if (nTrV > 1)
{
fprintf(fpout, "DU");
InitRotMx(SMx.s.R, 1);
TrV += 3;
for (iTrV = 1; iTrV < nTrV; iTrV++, TrV += 3)
{
for (i = 0; i < 3; i++)
SMx.s.T[i] = TrV[i];
xyz = RTMx2XYZ(&SMx, 1, STBF, 0, 0, 1, ",", NULL, 0);
if (xyz)
{
if (iTrV > 1)
fprintf(fpout, " ;");
fprintf(fpout, " %s", xyz);
}
else
{
putc('\n', fpout);
goto ReturnError;
}
}
putc('\n', fpout);
}
nMx = 0;
lsmx = &SgInfo->ListSeitzMx[1];
for (iList = 1; iList < SgInfo->nList; iList++, lsmx++)
{
xyz = RTMx2XYZ(lsmx, 1, STBF, 0, 0, 1, ",", NULL, 0);
if (xyz)
{
if (nMx % 4 == 0)
{
if (nMx) putc('\n', fpout);
fprintf(fpout, "SY %s", xyz);
}
else
fprintf(fpout, " ; %s", xyz);
}
else
{
putc('\n', fpout);
goto ReturnError;
}
nMx++;
}
if (nMx)
putc('\n', fpout);
putc('\n', fpout);
return;
ReturnError:
SetSgError("Internal Error: PutSchakal()");
return;
}
static void PutSpaceSymFile(const T_SgInfo *SgInfo, FILE *fpout)
{
unsigned int SgID;
int iList, SuppressMx, f, i;
int nTrV, iTrV, nLoopInv, iLoopInv;
const int *TrV;
const T_RTMx *lsmx;
const T_TabSgName *tsgn;
tsgn = SgInfo->TabSgName;
if (tsgn && tsgn->SgLabels == NULL) tsgn = NULL;
SgID = 0;
if (tsgn != NULL)
SgID = SgID_Number(tsgn);
fprintf(fpout, "%u '", SgID);
if (tsgn != NULL)
PrintFullHM_SgName(tsgn, 0, fpout);
else if (SgInfo->HallSymbol[0])
fprintf(fpout, "%s", SgInfo->HallSymbol);
else
fprintf(fpout, "Unknown");
putc('\'', fpout);
putc('\n', fpout);
nLoopInv = Sg_nLoopInv(SgInfo);
nTrV = SgInfo->LatticeInfo->nTrVector;
TrV = SgInfo->LatticeInfo->TrVector;
iList = SgInfo->OrderL;
if (iList > 1)
{
iList--;
SuppressMx = 1;
}
else
SuppressMx = 0;
fprintf(fpout, "%d\n", iList);
for (iTrV = 0; iTrV < nTrV; iTrV++, TrV += 3)
{
for (iLoopInv = 0; iLoopInv < nLoopInv; iLoopInv++)
{
if (iLoopInv == 0) f = 1;
else f = -1;
lsmx = SgInfo->ListSeitzMx;
for (iList = 0; iList < SgInfo->nList; iList++, lsmx++)
{
if (SuppressMx == 0)
{
for (i = 0; i < 3; i++)
fprintf(fpout, " %12.8f %12.8f %12.8f %12.8f\n",
(double) f * lsmx->s.R[3 * i + 0],
(double) f * lsmx->s.R[3 * i + 1],
(double) f * lsmx->s.R[3 * i + 2],
(double) iModPositive(f * lsmx->s.T[i] + TrV[i], STBF) / STBF);
putc(':', fpout);
putc('\n', fpout);
}
SuppressMx = 0;
}
}
}
}
static void PutAllXYZ(const T_SgInfo *SgInfo, FILE *fpout)
{
int iList, f, i;
int nTrV, iTrV, nLoopInv, iLoopInv;
const int *TrV;
T_RTMx SMx;
const T_RTMx *lsmx;
const char *xyz;
char buf0[8], buf1[8], buf2[8];
nLoopInv = Sg_nLoopInv(SgInfo);
nTrV = SgInfo->LatticeInfo->nTrVector;
TrV = SgInfo->LatticeInfo->TrVector;
for (iTrV = 0; iTrV < nTrV; iTrV++, TrV += 3)
{
for (iLoopInv = 0; iLoopInv < nLoopInv; iLoopInv++)
{
if (iLoopInv == 0) f = 1;
else f = -1;
lsmx = SgInfo->ListSeitzMx;
if (nLoopInv > 1 || nTrV > 1)
putc('#', fpout);
if (nTrV > 1)
fprintf(fpout, " +(%s %s %s)",
FormatFraction(TrV[0], STBF, 0, buf0, sizeof buf0 / sizeof (*buf0)),
FormatFraction(TrV[1], STBF, 0, buf1, sizeof buf1 / sizeof (*buf1)),
FormatFraction(TrV[2], STBF, 0, buf2, sizeof buf2 / sizeof (*buf2)));
if (nLoopInv > 1)
fprintf(fpout, " Inversion-Flag = %d", iLoopInv);
if (nLoopInv > 1 || nTrV > 1)
putc('\n', fpout);
for (iList = 0; iList < SgInfo->nList; iList++, lsmx++)
{
for (i = 0; i < 9; i++)
SMx.s.R[i] = f * lsmx->s.R[i];
for (i = 0; i < 3; i++)
SMx.s.T[i] = iModPositive(f * lsmx->s.T[i] + TrV[i], STBF);
xyz = RTMx2XYZ(&SMx, 1, STBF, 0, 0, 1, ", ", NULL, 0);
if (xyz)
fprintf(fpout, "%s\n", xyz);
else
{
SetSgError("Internal Error: PutAllXYZ()");
return;
}
}
}
}
putc('\n', fpout);
}
static int Find_si(T_SgInfo *SgInfo)
{
static const int Tab_si_Vector[] =
{
1, 0, 0, 0, /* h */
0, 1, 0, 1, /* k */
0, 0, 1, 2, /* l */
1, 1, 0, 0, /* h+k */
1, -1, 0, 0, /* h-k */
0, 1, 1, 1, /* k+l */
0, 1, -1, 1, /* k-l */
1, 0, 1, 1, /* h+l */
1, 0, -1, 1, /* h-l */
1, 1, 1, 0, /* h+k+l */
1, 1, -1, 0, /* h+k-l */
1, -1, 1, 0, /* h-k+l */
-1, 1, 1, 0, /* -h+k+l */
2, 1, -1, 0, /* 2h+k-l */
2, -1, 1, 0, /* 2h-k+l */
-1, 2, 1, 0, /* -h+2k+l */
1, 2, -1, 0, /* h+2k-l */
-1, 1, 2, 0, /* -h+k+2l */
1, -1, 2, 0 /* h-k+2l */
};
static int nTab_si_Vector
= sizeof Tab_si_Vector / sizeof (*Tab_si_Vector) / 4;
int deterCCMx_LP, CCMx_PL[9];
int i, itabsiv;
int nLoopInv, iLoopInv, n_si_v, i_si_v;
int n, m, l;
int IsFine;
int item[3];
int R_I[9], si_Buf[9];
int iList;
T_RTMx *lsmx;
const int *tabsiv;
if (SgInfo->LatticeInfo->Code != 'P')
{
deterCCMx_LP = deterRotMx(SgInfo->CCMx_LP);
InverseRotMx(SgInfo->CCMx_LP, CCMx_PL);
if (deterCCMx_LP < 1)
goto ReturnError;
}
nLoopInv = Sg_nLoopInv(SgInfo);
SgInfo->n_si_Vector = n_si_v = 0;
for (i = 0; i < 9; i++)
SgInfo->si_Vector[i] = 0;
for (i = 0; i < 3; i++)
{
SgInfo->si_Modulus[i] = 1;
item[i] = 1;
}
tabsiv = Tab_si_Vector;
for (itabsiv = 0; itabsiv < nTab_si_Vector; itabsiv++, tabsiv += 4)
{
IsFine = 1;
m = -1;
for (iList = 0; IsFine && iList < SgInfo->nList; iList++)
{
lsmx = &SgInfo->ListSeitzMx[iList];
for (iLoopInv = 0; IsFine && iLoopInv < nLoopInv; iLoopInv++)
{
if (iLoopInv == 0)
for (i = 0; i < 9; i++)
{
if (i % 4) R_I[i] = lsmx->s.R[i];
else R_I[i] = lsmx->s.R[i] - 1;
}
else
for (i = 0; i < 9; i++)
{
if (i % 4) R_I[i] = -lsmx->s.R[i];
else R_I[i] = -lsmx->s.R[i] - 1;
}
if (SgInfo->LatticeInfo->Code != 'P')
{
if (PrimitiveRotMx(SgInfo->CCMx_LP, R_I, CCMx_PL,
deterCCMx_LP) < 0)
return -1;
}
for (i = 0; IsFine && i < 3; i++)
{
n = tabsiv[0] * R_I[i * 3 + 0];
n += tabsiv[1] * R_I[i * 3 + 1];
n += tabsiv[2] * R_I[i * 3 + 2];
n = abs(n);
if (n == 1)
IsFine = 0;
else if (m < 2)
m = n;
else if (n > 0 && n != m)
IsFine = 0;
}
}
}
if (IsFine)
{
#if DEBUG_Find_si
fprintf(stdout, "H-Kt %2d %2d %2d %d\n",
tabsiv[0], tabsiv[1], tabsiv[2], m);
#endif
l = tabsiv[3];
while (item[l] > 1) /* just "if", see break's */
{
if (m == item[l]) break;
if (m == 3 && ( SgInfo->XtalSystem != XS_Trigonal
|| SgInfo->UniqueDirCode != '=')) break;
if (m == 4 && ( SgInfo->XtalSystem == XS_Triclinic
|| SgInfo->XtalSystem == XS_Monoclinic)) break;
if (m == 2) break;
/* if (m > 1 || m != 4) break; */
n_si_v--;
item[l] = 1;
break;
}
if (item[l] == 1)
{
if (itabsiv > 12)
n_si_v = 0;
item[l] = m;
SgInfo->si_Modulus[n_si_v] = m;
n = n_si_v * 3;
for (i = 0; i < 3; i++)
SgInfo->si_Vector[n++] = tabsiv[i];
n_si_v++;
}
}
}
#if DEBUG_Find_si
fprintf(stdout, "H-Kt\n");
#endif
if (SgInfo->LatticeInfo->Code != 'P')
{
#if DEBUG_Find_si
for (i = 0; i < n_si_v; i++)
fprintf(stdout, "H-Kp %2d %2d %2d %d\n",
SgInfo->si_Vector[i * 3 + 0],
SgInfo->si_Vector[i * 3 + 1],
SgInfo->si_Vector[i * 3 + 2],
SgInfo->si_Modulus[i]);
fprintf(stdout, "H-Kp\n");
#endif
for (i_si_v = 0; i_si_v < n_si_v; i_si_v++)
{
for (i = 0; i < 3; i++)
{
si_Buf[i_si_v * 3 + i]
= SgInfo->si_Vector[i_si_v * 3 + 0] * CCMx_PL[i * 3 + 0]
+ SgInfo->si_Vector[i_si_v * 3 + 1] * CCMx_PL[i * 3 + 1]
+ SgInfo->si_Vector[i_si_v * 3 + 2] * CCMx_PL[i * 3 + 2];
}
}
for (i = 0; i < i_si_v * 3; i++)
{
if (si_Buf[i] % deterCCMx_LP)
{
n = i / 3; n *= 3;
fprintf(stdout, " %3d %3d %3d\n",
si_Buf[n + 0], si_Buf[n + 1], si_Buf[n + 2]);
goto ReturnError;
}
SgInfo->si_Vector[i] = si_Buf[i] / deterCCMx_LP;
}
}
SgInfo->n_si_Vector = n_si_v;
return n_si_v;
ReturnError:
SetSgError("Internal Error: Find_si()");
return -1;
}
static void MarkLegalOrigins(const T_SgInfo *SgInfo, int *TestField)
{
int O[3], V[3], mx, my, mz, i;
int IsFine, iList, iLoopInv, nLoopInv;
int BufMx[9];
const T_RTMx *lsmx;
int nTrV, iTrV;
const int *TrV;
nLoopInv = Sg_nLoopInv(SgInfo);
nTrV = SgInfo->LatticeInfo->nTrVector;
for (O[0] = 0; O[0] < 12; O[0]++)
for (O[1] = 0; O[1] < 12; O[1]++)
for (O[2] = 0; O[2] < 12; O[2]++)
{
IsFine = 1;
for (iList = 0; IsFine && iList < SgInfo->nList; iList++)
{
lsmx = &SgInfo->ListSeitzMx[iList];
for (iLoopInv = 0; IsFine && iLoopInv < nLoopInv; iLoopInv++)
{
if (iLoopInv == 0)
for (i = 0; i < 9; i++)
{
if (i % 4) BufMx[i] = lsmx->s.R[i];
else BufMx[i] = lsmx->s.R[i] - 1;
}
else
for (i = 0; i < 9; i++)
{
if (i % 4) BufMx[i] = -lsmx->s.R[i];
else BufMx[i] = -lsmx->s.R[i] - 1;
}
RotMx_t_Vector(V, BufMx, O, 12);
TrV = SgInfo->LatticeInfo->TrVector;
for (iTrV = 0; iTrV < nTrV; iTrV++)
{
mx = (V[0] * (STBF / 12) + *TrV++) % STBF;
my = (V[1] * (STBF / 12) + *TrV++) % STBF;
mz = (V[2] * (STBF / 12) + *TrV++) % STBF;
if (mx == 0 && my == 0 && mz == 0)
break;
}
if (iTrV == nTrV) IsFine = 0;
}
}
*TestField++ = IsFine;
#if DEBUG_MarkLegalOrigins
if (IsFine != 0)
Fprintf(stdout, " %2d %2d %2d\n", O[0], O[1], O[2]);
#endif
}
}
