src/gromacs/gmxana/eigio.h

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  38
  39 #ifndef _eigio_h
  40 #define _eigio_h
  41
  42 #include "gromacs/math/vectypes.h"
  43 #include "gromacs/utility/basedefinitions.h"
  44 #include "gromacs/utility/real.h"
  45
  46 enum
  47 {
  48     eWXR_NO,
  49     eWXR_YES,
  50     eWXR_NOFIT
  51 };
  52
  53 extern void read_eigenvectors(const char* file,
  54                               int*        natoms,
  55                               gmx_bool*   bFit,
  56                               rvec**      xref,
  57                               gmx_bool*   bDMR,
  58                               rvec**      xav,
  59                               gmx_bool*   bDMA,
  60                               int*        nvec,
  61                               int**       eignr,
  62                               rvec***     eigvec,
  63                               real**      eigval);
  64 /* Read eigenvectors from file into eigvec, the eigenvector numbers   */
  65 /* are stored in eignr.                                               */
  66 /* When bFit=FALSE no fitting was used in the covariance analysis.    */
  67 /* xref is the reference structure, can be NULL if not present.       */
  68 /* bDMR indicates mass weighted fit.                                  */
  69 /* xav is the average/minimum structure is written (t=0).             */
  70 /* bDMA indicates mass weighted analysis/eigenvectors.                */
  71
  72 extern void write_eigenvectors(const char* trrname,
  73                                int         natoms,
  74                                const real  mat[],
  75                                gmx_bool    bReverse,
  76                                int         begin,
  77                                int         end,
  78                                int         WriteXref,
  79                                const rvec* xref,
  80                                gmx_bool    bDMR,
  81                                const rvec  xav[],
  82                                gmx_bool    bDMA,
  83                                const real* eigval);
  84 /* Write eigenvectors in mat to a TRR file.                           */
  85 /* The reference structure is written (t=-1) when WriteXref=eWXR_YES. */
  86 /* When WriteXref==eWXR_NOFIT a zero frame is written (t=-1),         */
  87 /* with lambda=-1.                                                    */
  88 /* bDMR indicates mass weighted fit.                                  */
  89 /* The average/minimum structure is written (t=0).                    */
  90 /* bDMA indicates mass weighted analysis/eigenvectors.                */
  91 /* eigenvectors with begin <= num <= end are written (num is base-1), */
  92 /* the timestamp of eigenvector num is num.                           */
  93 /* If bReverse==TRUE, num=1 is the last vector in mat.                */
  94
  95
  96 /* Read up to nmax eigenvalues from file fn, store the values in eigval[],
  97  * and the corresponding indices (start counting on 0) in eigvalnr[].
  98  * Returns the number of values read.
  99  */
 100 int read_eigval(const char* fn, int nmax, int eigvalnr[], real eigval[]);
 101
 102 #endif