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41 #include "gromacs/math/vectypes.h"
42 #include "gromacs/utility/basedefinitions.h"
43 #include "gromacs/utility/real.h"
52 extern void read_eigenvectors(const char* file,
63 /* Read eigenvectors from file into eigvec, the eigenvector numbers */
64 /* are stored in eignr. */
65 /* When bFit=FALSE no fitting was used in the covariance analysis. */
66 /* xref is the reference structure, can be NULL if not present. */
67 /* bDMR indicates mass weighted fit. */
68 /* xav is the average/minimum structure is written (t=0). */
69 /* bDMA indicates mass weighted analysis/eigenvectors. */
71 extern void write_eigenvectors(const char* trrname,
83 /* Write eigenvectors in mat to a TRR file. */
84 /* The reference structure is written (t=-1) when WriteXref=eWXR_YES. */
85 /* When WriteXref==eWXR_NOFIT a zero frame is written (t=-1), */
87 /* bDMR indicates mass weighted fit. */
88 /* The average/minimum structure is written (t=0). */
89 /* bDMA indicates mass weighted analysis/eigenvectors. */
90 /* eigenvectors with begin <= num <= end are written (num is base-1), */
91 /* the timestamp of eigenvector num is num. */
92 /* If bReverse==TRUE, num=1 is the last vector in mat. */
95 /* Read up to nmax eigenvalues from file fn, store the values in eigval[],
96 * and the corresponding indices (start counting on 0) in eigvalnr[].
97 * Returns the number of values read.
99 int read_eigval(const char* fn, int nmax, int eigvalnr[], real eigval[]);