125 MTZ *MtzGet(
const char *logname,
int read_refs);
138 MTZ *MtzGetUserCellTolerance(
const char *logname,
int read_refs,
const double cell_tolerance);
146 int MtzRrefl(CCP4File *filein,
int ncol,
float *refldata);
154 int MtzPut(
MTZ *mtz,
const char *logname);
163 CCP4File *MtzOpenForWrite(
const char *logname);
172 int MtzWhdrLine(CCP4File *fileout,
int nitems,
char buffer[]);
181 int MtzWrefl(CCP4File *fileout,
int ncol,
float *refldata);
189 int MtzDeleteRefl(
MTZ *mtz,
int iref);
195 void MtzRewdInput(
MTZ *mtz);
210 MTZ *MtzMalloc(
int nxtal,
int nset[]);
216 int MtzFree(
MTZ *mtz);
224 MTZCOL *MtzMallocCol(
MTZ *mtz,
int nref);
230 int MtzFreeCol(
MTZCOL *col);
235 MTZBAT *MtzMallocBatch(
void);
241 int MtzFreeBatch(
MTZBAT *batch);
247 char *MtzCallocHist(
int nhist);
253 int MtzFreeHist(
char *hist);
268 int MtzNbat(
const MTZ *mtz);
274 int MtzNref(
const MTZ *mtz);
280 int MtzSpacegroupNumber(
const MTZ *mtz);
289 int MtzResLimits(
const MTZ *mtz,
float *minres,
float *maxres);
297 int MtzNxtal(
const MTZ *mtz);
303 int MtzNumActiveXtal(
const MTZ *mtz);
316 MTZXTAL *MtzIxtal(
const MTZ *mtz,
const int ixtal);
324 char *MtzXtalPath(
const MTZXTAL *xtal);
331 MTZXTAL *MtzXtalLookup(
const MTZ *mtz,
const char *label);
340 MTZXTAL *MtzAddXtal(
MTZ *mtz,
const char *xname,
const char *pname,
341 const float cell[6]);
347 int MtzNsetsInXtal(
const MTZXTAL *xtal);
353 int MtzNumActiveSetsInXtal(
const MTZ *mtz,
const MTZXTAL *xtal);
376 int MtzNset(
const MTZ *mtz);
382 int MtzNumActiveSet(
const MTZ *mtz);
401 char *MtzSetPath(
const MTZ *mtz,
const MTZSET *
set);
409 MTZSET *MtzSetLookup(
const MTZ *mtz,
const char *label);
419 const float wavelength);
427 int MtzNcolsInSet(
const MTZSET *
set);
433 int MtzNumActiveColsInSet(
const MTZSET *
set);
440 int MtzNumSourceColsInSet(
const MTZSET *
set);
447 int MtzNbatchesInSet(
const MTZ *mtz,
const MTZSET *
set);
463 MTZCOL *MtzIcolInSet(
const MTZSET *
set,
const int icol);
481 int MtzAssignHKLtoBase(
MTZ *mtz);
495 int MtzAssignColumn(
MTZ *mtz,
MTZCOL *col,
const char crystal_name[],
496 const char dataset_name[]);
504 int MtzToggleColumn(
MTZCOL *col);
518 int MtzNcol(
const MTZ *mtz);
524 int MtzNumActiveCol(
const MTZ *mtz);
531 int MtzNumSourceCol(
const MTZ *mtz);
540 char *MtzColPath(
const MTZ *mtz,
const MTZCOL *col);
548 int MtzRJustPath(
char *path,
const char *partial,
const int njust);
555 int MtzPathMatch(
const char *path1,
const char *path2);
562 MTZCOL *MtzColLookup(
const MTZ *mtz,
const char *label);
568 char *MtzColType(
MTZCOL *col);
575 void MtzDebugHierarchy(
const MTZ *mtz);
584 int MtzListColumn(
const MTZ *mtz,
char clabs[][31],
char ctyps[][3],
int csetid[]);
593 int MtzListInputColumn(
const MTZ *mtz,
char clabs[][31],
char ctyps[][3],
int csetid[]);
605 int MtzFindInd(
const MTZ *mtz,
int *ind_xtal,
int *ind_set,
int ind_col[3]);
613 float MtzInd2reso(
const int in[3],
const double coefhkl[6]);
620 int MtzHklcoeffs(
const float cell[6],
double coefhkl[6]);
628 int MtzArrayToBatch(
const int *intbuf,
const float *fltbuf,
MTZBAT *batch);
636 int MtzBatchToArray(
MTZBAT *batch,
int *intbuf,
float *fltbuf);
656 int ccp4_lrtitl(
const MTZ *mtz,
char *title);
671 int ccp4_lrsort(
const MTZ *mtz,
int isort[5]);
679 int ccp4_lrbats(
const MTZ *mtz,
int *nbatx,
int batchx[]);
686 int ccp4_lrcell(
const MTZXTAL *xtl,
float cell[]);
697 int ccp4_lrsymi(
const MTZ *mtz,
int *nsympx,
char *ltypex,
int *nspgrx,
698 char *spgrnx,
char *pgnamx);
711 int ccp4_lrsymi_c(
const MTZ *mtz,
int *nsympx,
char *ltypex,
int *nspgrx,
712 char *spgrnx,
char *pgnamx,
char *spgconf);
723 int ccp4_lrsymm(
const MTZ *mtz,
int *nsymx,
float rsymx[192][4][4]);
734 int MtzParseLabin(
char *labin_line,
const char prog_labels[][31],
735 const int nlprgi,
char user_labels[][2][31]);
750 MTZCOL **ccp4_lrassn(
const MTZ *mtz,
const char labels[][31],
const int nlabels,
766 int ccp4_lridx(
const MTZ *mtz,
const MTZSET *
set,
char crystal_name[64],
767 char dataset_name[64],
char project_name[64],
int *isets,
768 float datcell[6],
float *datwave);
785 int ccp4_lrrefl(
const MTZ *mtz,
float *resol,
float adata[],
int logmss[],
int iref);
803 int ccp4_lrreff(
const MTZ *mtz,
float *resol,
float adata[],
int logmss[],
804 const MTZCOL *lookup[],
const int ncols,
const int iref);
813 int ccp4_ismnf(
const MTZ *mtz,
const float datum);
820 int ccp4_lhprt(
const MTZ *mtz,
int iprint);
828 int ccp4_lhprt_adv(
const MTZ *mtz,
int iprint);
837 int ccp4_lrbat(
MTZBAT *batch,
float *buf,
char *charbuf,
int iprint);
843 int MtzPrintBatchHeader(
const MTZBAT *batch);
852 int ccp4_lwtitl(
MTZ *mtz,
const char *ftitle,
int flag);
863 int MtzSetSortOrder(
MTZ *mtz,
MTZCOL *colsort[5]);
888 int ccp4_lwsymm(
MTZ *mtz,
int nsymx,
int nsympx,
float rsymx[192][4][4],
889 char ltypex[],
int nspgrx,
char spgrnx[],
char pgnamx[]);
908 int ccp4_lwsymm_c(
MTZ *mtz,
int nsymx,
int nsympx,
float rsymx[192][4][4],
909 char ltypex[],
int nspgrx,
char spgrnx[],
char pgnamx[],
917 int ccp4_lwsymconf(
MTZ *mtz,
char spgconf[]);
931 MTZCOL **ccp4_lwassn(
MTZ *mtz,
const char labels[][31],
const int nlabels,
932 const char types[][3],
const int iappnd);
950 int ccp4_lwidx(
MTZ *mtz,
const char crystal_name[],
const char dataset_name[],
951 const char project_name[],
const float datcell[6],
const float *datwave);
971 int ccp4_lwrefl(
MTZ *mtz,
const float adata[],
MTZCOL *lookup[],
972 const int ncol,
const int iref);
987 int ccp4_lwbat(
MTZ *mtz,
MTZBAT *batch,
const int batno,
const float *buf,
const char *charbuf);
989 int ccp4_lwbsetid(
MTZ *mtz,
MTZBAT *batch,
const char xname[],
const char dname[]);