- real t0; /* start time and time increment between */
- real delta_t; /* time between restart points */
- real beginfit, /* the begin/end time for fits as reals between */
- endfit; /* 0 and 1 */
- real dim_factor; /* the dimensionality factor for the diffusion
- constant */
- real **data; /* the displacement data. First index is the group
- number, second is frame number */
- real *time; /* frame time */
- real *mass; /* masses for mass-weighted msd */
- matrix **datam;
- rvec **x0; /* original positions */
- rvec *com; /* center of mass correction for each frame */
- gmx_stats_t **lsq; /* fitting stats for individual molecule msds */
- msd_type type; /* the type of msd to calculate (lateral, etc.)*/
- int axis; /* the axis along which to calculate */
- int ncoords;
- int nrestart; /* number of restart points */
- int nmol; /* number of molecules (for bMol) */
- int nframes; /* number of frames */
- int nlast;
- int ngrp; /* number of groups to use for msd calculation */
- int *n_offs;
- int **ndata; /* the number of msds (particles/mols) per data
- point. */
- t_corr(int nrgrp, int type, int axis, real dim_factor, int nmol,
+ real t0; /* start time and time increment between */
+ real delta_t; /* time between restart points */
+ real beginfit, /* the begin/end time for fits as reals between */
+ endfit; /* 0 and 1 */
+ real dim_factor; /* the dimensionality factor for the diffusion
+ constant */
+ std::vector< std::vector<real> > data; /* the displacement data. First index is the group
+ number, second is frame number */
+ std::vector<real> time; /* frame time */
+ std::vector<real> mass; /* masses for mass-weighted msd */
+ matrix **datam;
+ std::vector< std::vector<gmx::RVec> > x0; /* original positions */
+ std::vector<gmx::RVec> com; /* center of mass correction for each frame */
+ gmx_stats_t **lsq; /* fitting stats for individual molecule msds */
+ msd_type type; /* the type of msd to calculate (lateral, etc.)*/
+ int axis; /* the axis along which to calculate */
+ int ncoords;
+ int nrestart; /* number of restart points */
+ int nmol; /* number of molecules (for bMol) */
+ int nframes; /* number of frames */
+ int nlast;
+ int ngrp; /* number of groups to use for msd calculation */
+ std::vector<int> n_offs;
+ std::vector< std::vector<int> > ndata; /* the number of msds (particles/mols) per data
+ point. */
+ t_corr(int nrgrp, int type, int axis, real dim_factor, int nrmol,