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44 enum { eWXR_NO, eWXR_YES, eWXR_NOFIT };
46 extern void read_eigenvectors(const char *file,int *natoms,gmx_bool *bFit,
47 rvec **xref,gmx_bool *bDMR,
48 rvec **xav,gmx_bool *bDMA,
49 int *nvec, int **eignr, rvec ***eigvec, real **eigval);
50 /* Read eigenvectors from file into eigvec, the eigenvector numbers */
51 /* are stored in eignr. */
52 /* When bFit=FALSE no fitting was used in the covariance analysis. */
53 /* xref is the reference structure, can be NULL if not present. */
54 /* bDMR indicates mass weighted fit. */
55 /* xav is the average/minimum structure is written (t=0). */
56 /* bDMA indicates mass weighted analysis/eigenvectors. */
58 extern void write_eigenvectors(const char *trnname,int natoms,real mat[],
59 gmx_bool bReverse,int begin,int end,
60 int WriteXref,rvec *xref,gmx_bool bDMR,
61 rvec xav[],gmx_bool bDMA, real *eigval);
62 /* Write eigenvectors in mat to a TRN file. */
63 /* The reference structure is written (t=-1) when WriteXref=eWXR_YES. */
64 /* When WriteXref==eWXR_NOFIT a zero frame is written (t=-1), */
66 /* bDMR indicates mass weighted fit. */
67 /* The average/minimum structure is written (t=0). */
68 /* bDMA indicates mass weighted analysis/eigenvectors. */
69 /* eigenvectors with begin <= num <= end are written (num is base-1), */
70 /* the timestamp of eigenvector num is num. */
71 /* If bReverse==TRUE, num=1 is the last vector in mat. */
74 /* Read up to nmax eigenvalues from file fn, store the values in eigval[],
75 * and the corresponding indices (start counting on 0) in eigvalnr[].
76 * Returns the number of values read.
78 int read_eigval (const char * fn,