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Searched refs:fixedcoords (Results 1 – 6 of 6) sorted by relevance

/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/lib/formats/include/
H A Dreaddcd.h55 float **fixedcoords, int *reverse, int *charmm,
93 float *fixedcoords, int reverse, int charmm);
319 *fixedcoords = NULL; in read_dcdheader()
326 if (*fixedcoords == NULL) in read_dcdheader()
400 memcpy(pos, fixedcoords, 4*N); in read_fixed_atoms()
568 memcpy(fixedcoords, X, N*sizeof(float)); in read_dcdstep()
569 memcpy(fixedcoords+N, Y, N*sizeof(float)); in read_dcdstep()
585 fixedcoords, fixedcoords+3*N, X); in read_dcdstep()
588 fixedcoords+N, fixedcoords+3*N, Y); in read_dcdstep()
591 fixedcoords+2*N, fixedcoords+3*N, Z); in read_dcdstep()
[all …]
/dports/science/plumed/plumed2-2.7.2/src/molfile/
H A Ddcdplugin.cpp117 float *fixedcoords; member
417 *fixedcoords = NULL; in read_dcdheader()
424 if (*fixedcoords == NULL) in read_dcdheader()
514 memcpy(pos, fixedcoords, 4*N); in read_fixed_atoms()
667 memcpy(fixedcoords, X, N*sizeof(float)); in read_dcdstep()
668 memcpy(fixedcoords+N, Y, N*sizeof(float)); in read_dcdstep()
684 fixedcoords, fixedcoords+3*N, X, charmm); in read_dcdstep()
687 fixedcoords+N, fixedcoords+3*N, Y, charmm); in read_dcdstep()
690 fixedcoords+2*N, fixedcoords+3*N, Z, charmm); in read_dcdstep()
874 free(fixedcoords); in close_dcd_read()
[all …]
/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/
H A Ddcdplugin.c82 float *fixedcoords; member
382 *fixedcoords = NULL; in read_dcdheader()
389 if (*fixedcoords == NULL) in read_dcdheader()
479 memcpy(pos, fixedcoords, 4*N); in read_fixed_atoms()
632 memcpy(fixedcoords, X, N*sizeof(float)); in read_dcdstep()
633 memcpy(fixedcoords+N, Y, N*sizeof(float)); in read_dcdstep()
649 fixedcoords, fixedcoords+3*N, X, charmm); in read_dcdstep()
652 fixedcoords+N, fixedcoords+3*N, Y, charmm); in read_dcdstep()
655 fixedcoords+2*N, fixedcoords+3*N, Z, charmm); in read_dcdstep()
839 free(fixedcoords); in close_dcd_read()
[all …]
/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/lib/formats/
H A Dlibdcd.pyx126 float **fixedcoords, int *reverse_endian, int *charmm,
128 void close_dcd_read(int *freeind, float *fixedcoords)
131 int first, int *indexes, float *fixedcoords,
136 int first, int *indexes, float *fixedcoords,
199 cdef float *fixedcoords
324 close_dcd_read(self.freeind, self.fixedcoords);
345 &self.fixedcoords, &self.reverse_endian,
720 self.freeind, self.fixedcoords,
H A Dlibdcd.c1268 float *fixedcoords; member
5003 close_dcd_read(__pyx_v_self->freeind, __pyx_v_self->fixedcoords); in __pyx_pf_10MDAnalysis_3lib_7formats_6libdcd_7DCDFile_24close()
5403 …a), (&__pyx_v_self->nfixed), (&__pyx_v_self->freeind), (&__pyx_v_self->fixedcoords), (&__pyx_v_sel… in __pyx_f_10MDAnalysis_3lib_7formats_6libdcd_7DCDFile__read_header()
10666 …elf->nfixed, __pyx_v_first_frame, __pyx_v_self->freeind, __pyx_v_self->fixedcoords, __pyx_v_self->… in __pyx_f_10MDAnalysis_3lib_7formats_6libdcd_7DCDFile_c_readframes_helper()
/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/coordinates/
H A Ddcdtimeseries.c959 float *fixedcoords; member
2505 …_v_dcd->nfixed, __pyx_v_dcd->first, __pyx_v_dcd->freeind, __pyx_v_dcd->fixedcoords, __pyx_v_dcd->r… in __pyx_pf_10MDAnalysis_11coordinates_13dcdtimeseries___read_timecorrel()
3245 …_v_dcd->nfixed, __pyx_v_dcd->first, __pyx_v_dcd->freeind, __pyx_v_dcd->fixedcoords, __pyx_v_dcd->r… in __pyx_pf_10MDAnalysis_11coordinates_13dcdtimeseries_2__read_timeseries()