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42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/utility/basedefinitions.h"
44 #include "gromacs/utility/real.h"
53 extern void read_eigenvectors(const char* file
,
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. */
72 extern void write_eigenvectors(const char* trrname
,
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), */
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. */
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.
100 int read_eigval(const char* fn
, int nmax
, int eigvalnr
[], real eigval
[]);