src/gromacs/gmxana/eigio.h

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  37
  38 #ifndef _eigio_h
  39 #define _eigio_h
  40
  41 #include "gromacs/math/vectypes.h"
  42 #include "gromacs/utility/basedefinitions.h"
  43 #include "gromacs/utility/real.h"
  44
  45 enum {
  46     eWXR_NO, eWXR_YES, eWXR_NOFIT
  47 };
  48
  49 extern void read_eigenvectors(const char *file, int *natoms, gmx_bool *bFit,
  50                               rvec **xref, gmx_bool *bDMR,
  51                               rvec **xav, gmx_bool *bDMA,
  52                               int *nvec, int **eignr, rvec ***eigvec, real **eigval);
  53 /* Read eigenvectors from file into eigvec, the eigenvector numbers   */
  54 /* are stored in eignr.                                               */
  55 /* When bFit=FALSE no fitting was used in the covariance analysis.    */
  56 /* xref is the reference structure, can be NULL if not present.       */
  57 /* bDMR indicates mass weighted fit.                                  */
  58 /* xav is the average/minimum structure is written (t=0).             */
  59 /* bDMA indicates mass weighted analysis/eigenvectors.                */
  60
  61 extern void write_eigenvectors(const char *trrname, int natoms, const real mat[],
  62                                gmx_bool bReverse, int begin, int end,
  63                                int WriteXref, const rvec *xref, gmx_bool bDMR,
  64                                const rvec xav[], gmx_bool bDMA, const real *eigval);
  65 /* Write eigenvectors in mat to a TRR file.                           */
  66 /* The reference structure is written (t=-1) when WriteXref=eWXR_YES. */
  67 /* When WriteXref==eWXR_NOFIT a zero frame is written (t=-1),         */
  68 /* with lambda=-1.                                                    */
  69 /* bDMR indicates mass weighted fit.                                  */
  70 /* The average/minimum structure is written (t=0).                    */
  71 /* bDMA indicates mass weighted analysis/eigenvectors.                */
  72 /* eigenvectors with begin <= num <= end are written (num is base-1), */
  73 /* the timestamp of eigenvector num is num.                           */
  74 /* If bReverse==TRUE, num=1 is the last vector in mat.                */
  75
  76
  77 /* Read up to nmax eigenvalues from file fn, store the values in eigval[],
  78  * and the corresponding indices (start counting on 0) in eigvalnr[].
  79  * Returns the number of values read.
  80  */
  81 int read_eigval  (const char *          fn,
  82                   int                   nmax,
  83                   int                   eigvalnr[],
  84                   real                  eigval[]);
  85
  86 #endif