/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/lib/formats/include/ |
H A D | readdcd.h | 55 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 …]
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/dports/science/plumed/plumed2-2.7.2/src/molfile/ |
H A D | dcdplugin.cpp | 117 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 …]
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/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
H A D | dcdplugin.c | 82 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 …]
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/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/lib/formats/ |
H A D | libdcd.pyx | 126 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,
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H A D | libdcd.c | 1268 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()
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/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/coordinates/ |
H A D | dcdtimeseries.c | 959 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()
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