static int TransformLatticeConstants(T_LatticeConstants *LatConA,
int np,
T_LatticeConstants *LatConB,
T_SgInfo *SgInfo,
int *InvCBMxR)
{
int i, j;
double GA[9], GB[9], GAR[9], R[9], Rt[9];
if (HarmonizeSgLatCon(SgInfo, LatConA, np) != 0)
return -1;
LatConA->calcs = 1;
LatConA->calcc = 1;
/* just to check LatConA and to compute sin and cos of angles
*/
if (Lc2RLc(LatConA, LatConB) != 0) {
SetSgError("Error: Illegal UnitCell");
return -1;
}
Lc2MetricalMx(LatConA, GA);
for (i = 0; i < 3; i++)
for (j = 0; j < 3; j++) {
R[i * 3 + j] = InvCBMxR[i * 3 + j] / (double) CRBF;
Rt[i * 3 + j] = InvCBMxR[j * 3 + i] / (double) CRBF;
}
MxMultiply(GAR, GA, R, 3, 3, 3);
MxMultiply(GB, Rt, GAR, 3, 3, 3);
if (GB[0] < 0. || GB[4] < 0. || GB[8] < 0.)
goto ReturnError;
LatConB->a = sqrt(GB[0]);
LatConB->b = sqrt(GB[4]);
LatConB->c = sqrt(GB[8]);
LatConB->alpha = GB[5] / LatConB->b / LatConB->c;
LatConB->beta = GB[2] / LatConB->c / LatConB->a;
LatConB->gamma = GB[1] / LatConB->a / LatConB->b;
if ( LatConB->alpha < -1. || LatConB->alpha > 1.
|| LatConB->beta < -1. || LatConB->beta > 1.
|| LatConB->gamma < -1. || LatConB->gamma > 1.)
goto ReturnError;
LatConB->alpha = acos(LatConB->alpha);
LatConB->beta = acos(LatConB->beta );
LatConB->gamma = acos(LatConB->gamma);
LatConB->calcs = 1;
LatConB->calcc = 1;
return 0;
ReturnError:
SetSgError("InternalError: Corrupt InvCBMxR");
return -1;
}
static int PrimitiveLatticeConstants(T_LatticeConstants *LatConA,
T_LatticeConstants *LatConB,
T_SgInfo *SgInfo)
{
int i, j;
int CCMx_PL[9], deterCCMx_LP;
double GA[9], GB[9], GAR[9], R[9], Rt[9];
LatConA->calcs = 1;
LatConA->calcc = 1;
/* just to check LatConA and to compute sin and cos of angles
*/
if (Lc2RLc(LatConA, LatConB) != 0) {
SetSgError("Error: Illegal UnitCell");
return -1;
}
Lc2MetricalMx(LatConA, GA);
deterCCMx_LP = deterRotMx(SgInfo->CCMx_LP);
iCoFactorMxTp(SgInfo->CCMx_LP, CCMx_PL);
if (deterCCMx_LP < 1)
goto ReturnError;
for (i = 0; i < 3; i++)
for (j = 0; j < 3; j++) {
R[i * 3 + j] = CCMx_PL[i * 3 + j] / (double) deterCCMx_LP;
Rt[i * 3 + j] = CCMx_PL[j * 3 + i] / (double) deterCCMx_LP;
}
MxMultiply(GAR, GA, R, 3, 3, 3);
MxMultiply(GB, Rt, GAR, 3, 3, 3);
if (GB[0] < 0. || GB[4] < 0. || GB[8] < 0.)
goto ReturnError;
LatConB->a = sqrt(GB[0]);
LatConB->b = sqrt(GB[4]);
LatConB->c = sqrt(GB[8]);
LatConB->alpha = GB[5] / LatConB->b / LatConB->c;
LatConB->beta = GB[2] / LatConB->c / LatConB->a;
LatConB->gamma = GB[1] / LatConB->a / LatConB->b;
if ( LatConB->alpha < -1. || LatConB->alpha > 1.
|| LatConB->beta < -1. || LatConB->beta > 1.
|| LatConB->gamma < -1. || LatConB->gamma > 1.)
goto ReturnError;
LatConB->alpha = acos(LatConB->alpha);
LatConB->beta = acos(LatConB->beta );
LatConB->gamma = acos(LatConB->gamma);
LatConB->calcs = 1;
LatConB->calcc = 1;
return 0;
ReturnError:
SetSgError("InternalError: PrimitiveLatticeConstants()");
return -1;
}