- Reworked the connection object and the IO system
- Reworked the support for TRICS - Added a second generation motor
This commit is contained in:
koennecke
280
sghkl.c
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280
sghkl.c
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/*
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Space Group Info's (c) 1994-96 Ralf W. Grosse-Kunstleve
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*/
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#include <stdio.h>
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#include <stdlib.h>
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#include "sginfo.h"
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static const char *IErr_Inc_SymMx =
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"Internal Error: Inconsistent symmetry matrices";
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int IsSysAbsent_hkl(const T_SgInfo *SgInfo,
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int h, int k, int l, int *TH_Restriction)
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{
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int iTrV, nTrV;
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const int *TrV;
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int iList, mh, mk, ml, hm, km, lm;
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int TH, THr, FlagMismatch;
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const T_RTMx *lsmx;
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mh = -h;
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mk = -k;
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ml = -l;
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/* check list of symmetry operations
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take care of lattice type and "centric" flag */
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THr = -1;
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if (TH_Restriction != NULL) *TH_Restriction = THr;
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FlagMismatch = 0;
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nTrV = SgInfo->LatticeInfo->nTrVector;
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lsmx = SgInfo->ListSeitzMx;
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for (iList = 0; iList < SgInfo->nList; iList++, lsmx++)
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{
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hm = lsmx->s.R[0] * h + lsmx->s.R[3] * k + lsmx->s.R[6] * l;
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km = lsmx->s.R[1] * h + lsmx->s.R[4] * k + lsmx->s.R[7] * l;
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lm = lsmx->s.R[2] * h + lsmx->s.R[5] * k + lsmx->s.R[8] * l;
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TrV = SgInfo->LatticeInfo->TrVector;
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for (iTrV = 0; iTrV < nTrV; iTrV++)
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{
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TH = (lsmx->s.T[0] + *TrV++) * h;
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TH += (lsmx->s.T[1] + *TrV++) * k;
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TH += (lsmx->s.T[2] + *TrV++) * l;
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TH %= STBF; if (TH < 0) TH += STBF;
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if (mh == hm && mk == km && ml == lm)
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{
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if (TH != 0 && SgInfo->Centric == -1)
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return -(iList + 1 + iTrV * SgInfo->nList);
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if (THr < 0)
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THr = TH;
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else if (THr != TH)
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FlagMismatch = 1; /* must be systematic absent */
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/* will check later ... */
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}
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else if ( h == hm && k == km && l == lm)
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{
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if (TH != 0)
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return (iList + 1 + iTrV * SgInfo->nList);
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}
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else
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break;
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}
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}
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if (THr >= 0 && FlagMismatch) /* ... consistency check */
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SetSgError(IErr_Inc_SymMx);
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if (TH_Restriction != NULL)
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{
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if (SgInfo->Centric == -1) *TH_Restriction = 0;
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else *TH_Restriction = THr;
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}
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return 0;
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}
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int BuildEq_hkl(const T_SgInfo *SgInfo, T_Eq_hkl *Eq_hkl, int h, int k, int l)
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{
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int iList, hm, km, lm, i;
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T_RTMx *lsmx;
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T_Eq_hkl BufEq_hkl;
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if (Eq_hkl == NULL)
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Eq_hkl = &BufEq_hkl;
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Eq_hkl->M = 1;
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Eq_hkl->N = 1;
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Eq_hkl->h[0] = h;
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Eq_hkl->k[0] = k;
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Eq_hkl->l[0] = l;
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Eq_hkl->TH[0] = 0;
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if (! (h || k || l))
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return Eq_hkl->M; /* this is 000 */
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Eq_hkl->M++;
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/* check list of symmetry operations */
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lsmx = &SgInfo->ListSeitzMx[1]; /* skip first = identity matrix */
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for (iList = 1; iList < SgInfo->nList; iList++, lsmx++)
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{
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hm = lsmx->s.R[0] * h + lsmx->s.R[3] * k + lsmx->s.R[6] * l;
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km = lsmx->s.R[1] * h + lsmx->s.R[4] * k + lsmx->s.R[7] * l;
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lm = lsmx->s.R[2] * h + lsmx->s.R[5] * k + lsmx->s.R[8] * l;
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for (i = 0; i < Eq_hkl->N; i++)
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{
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if ( ( hm == Eq_hkl->h[i] && km == Eq_hkl->k[i] && lm == Eq_hkl->l[i])
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|| (-hm == Eq_hkl->h[i] && -km == Eq_hkl->k[i] && -lm == Eq_hkl->l[i]))
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break;
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}
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if (i == Eq_hkl->N)
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{
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if (Eq_hkl->N >= 24) {
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SetSgError(IErr_Inc_SymMx);
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return 0;
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}
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Eq_hkl->h[i] = hm;
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Eq_hkl->k[i] = km;
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Eq_hkl->l[i] = lm;
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Eq_hkl->TH[i] = ( lsmx->s.T[0] * h
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+ lsmx->s.T[1] * k
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+ lsmx->s.T[2] * l) % STBF;
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if (Eq_hkl->TH[i] < 0)
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Eq_hkl->TH[i] += STBF;
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Eq_hkl->M += 2;
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Eq_hkl->N++;
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}
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}
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if (SgInfo->nList % Eq_hkl->N) /* another error trap */ {
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SetSgError(IErr_Inc_SymMx);
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return 0;
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}
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return Eq_hkl->M;
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}
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int AreSymEquivalent_hkl(const T_SgInfo *SgInfo, int h1, int k1, int l1,
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int h2, int k2, int l2)
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{
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int iList, mh2, mk2, ml2, hm, km, lm;
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T_RTMx *lsmx;
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mh2 = -h2;
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mk2 = -k2;
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ml2 = -l2;
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/* check list of symmetry operations */
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lsmx = SgInfo->ListSeitzMx;
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for (iList = 0; iList < SgInfo->nList; iList++, lsmx++)
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{
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hm = lsmx->s.R[0] * h1 + lsmx->s.R[3] * k1 + lsmx->s.R[6] * l1;
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km = lsmx->s.R[1] * h1 + lsmx->s.R[4] * k1 + lsmx->s.R[7] * l1;
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lm = lsmx->s.R[2] * h1 + lsmx->s.R[5] * k1 + lsmx->s.R[8] * l1;
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if ( h2 == hm && k2 == km && l2 == lm)
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return (iList + 1);
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else if (mh2 == hm && mk2 == km && ml2 == lm)
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return -(iList + 1);
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}
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return 0;
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}
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void SetListMin_hkl(const T_SgInfo *SgInfo, int Maxk, int Maxl,
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int *Minh, int *Mink, int *Minl)
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{
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*Minh = 0;
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switch(SgInfo->XtalSystem)
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{
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case XS_Triclinic:
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*Mink = -Maxk;
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*Minl = -Maxl;
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break;
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case XS_Monoclinic:
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if (SgInfo->UniqueRefAxis == 'z')
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{
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*Mink = -Maxk;
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*Minl = 0;
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}
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else
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{
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*Mink = 0;
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*Minl = -Maxl;
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}
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break;
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default:
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if (SgInfo->XtalSystem == XS_Trigonal && SgInfo->UniqueDirCode == '*')
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*Mink = -Maxk;
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else
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*Mink = 0;
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*Minl = 0;
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break;
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}
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}
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int IsSuppressed_hkl(const T_SgInfo *SgInfo, int Minh, int Mink, int Minl,
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int Maxk, int Maxl,
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int h, int k, int l)
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{
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int iList, mate, hm, km, lm;
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T_RTMx *lsmx;
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/* check for Friedel mate first */
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hm = -h, km = -k, lm = -l;
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if ( (Minh <= hm && hm <= h)
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&& (Mink <= km && km <= Maxk)
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&& (Minl <= lm && lm <= Maxl)){
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if (hm < h) return -1;
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else /* if (h == 0) */
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if (km < k) return -1;
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else if (k == 0)
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if (lm < l) return -1;
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}
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lsmx = &SgInfo->ListSeitzMx[1]; /* skip first = identity matrix */
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for (iList = 1; iList < SgInfo->nList; iList++, lsmx++)
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{
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/* check if equivalent hm, km, lm are inside loop range ... */
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hm = lsmx->s.R[0] * h + lsmx->s.R[3] * k + lsmx->s.R[6] * l;
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km = lsmx->s.R[1] * h + lsmx->s.R[4] * k + lsmx->s.R[7] * l;
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lm = lsmx->s.R[2] * h + lsmx->s.R[5] * k + lsmx->s.R[8] * l;
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for (mate = 0; mate < 2; mate++)
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{
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if (mate) hm = -hm, km = -km, lm = -lm; /* ... or friedel mate */
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if ( Minh <= hm && hm <= h
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&& Mink <= km && km <= Maxk
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&& Minl <= lm && lm <= Maxl)
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{
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/* ... and were processed before */
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if (hm < h)
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return (mate ? -(iList + 1) : iList + 1);
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else /* if (hm == h) */
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if (km < k)
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return (mate ? -(iList + 1) : iList + 1);
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else if (km == k)
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if (lm < l)
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return (mate ? -(iList + 1) : iList + 1);
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}
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}
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}
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return 0;
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}
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