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