1 .TH g_spatial 1 "Thu 16 Oct 2008"
3 g_spatial - calculates the spatial distribution function (more control than g_sdf)
10 .BI "-n" " index.ndx "
11 .BI "-dm" " rmsd.xpm "
12 .BI "-o" " rmsd-clust.xpm "
13 .BI "-g" " cluster.log "
14 .BI "-dist" " rmsd-dist.xvg "
15 .BI "-ev" " rmsd-eig.xvg "
16 .BI "-sz" " clust-size.xvg "
17 .BI "-tr" " clust-trans.xpm "
18 .BI "-ntr" " clust-trans.xvg "
19 .BI "-clid" " clust-id.xvg "
20 .BI "-cl" " clusters.pdb "
30 .BI "-nlevels" " int "
31 .BI "-cutoff" " real "
38 .BI "-rmsmin" " real "
39 .BI "-method" " enum "
40 .BI "-minstruct" " int "
48 g_cluster can cluster structures with several different methods.
49 Distances between structures can be determined from a trajectory
50 or read from an XPM matrix file with the
53 RMS deviation after fitting or RMS deviation of atom-pair distances
54 can be used to define the distance between structures.
57 single linkage: add a structure to a cluster when its distance to any
58 element of the cluster is less than
63 Jarvis Patrick: add a structure to a cluster when this structure
64 and a structure in the cluster have each other as neighbors and
67 neighbors in common. The neighbors
68 of a structure are the M closest structures or all structures within
74 Monte Carlo: reorder the RMSD matrix using Monte Carlo.
77 diagonalization: diagonalize the RMSD matrix.
79 gromos: use algorithm as described in Daura
83 .I Angew. Chem. Int. Ed.
89 Count number of neighbors using cut-off, take structure with
90 largest number of neighbors with all its neighbors as cluster
91 and eleminate it from the pool of clusters. Repeat for remaining
95 When the clustering algorithm assigns each structure to exactly one
96 cluster (single linkage, Jarvis Patrick and gromos) and a trajectory
97 file is supplied, the structure with
98 the smallest average distance to the others or the average structure
99 or all structures for each cluster will be written to a trajectory
100 file. When writing all structures, separate numbered files are made
103 Two output files are always written:
107 writes the RMSD values in the upper left half of the matrix
108 and a graphical depiction of the clusters in the lower right half
111 = 1 the graphical depiction is black
112 when two structures are in the same cluster.
115 1 different colors will be used for each
120 writes information on the options used and a detailed list
121 of all clusters and their members.
124 Additionally, a number of optional output files can be written:
128 writes the RMSD distribution.
132 writes the eigenvectors of the RMSD matrix
137 writes the cluster sizes.
141 writes a matrix of the number transitions between
146 writes the total number of transitions to or from
151 writes the cluster number as a function of time.
155 writes average (with option
158 structure of each cluster or writes numbered files with cluster members
159 for a selected set of clusters (with option
171 Trajectory: xtc trr trj gro g96 pdb cpt
173 .BI "-s" " topol.tpr"
175 Structure+mass(db): tpr tpb tpa gro g96 pdb
177 .BI "-n" " index.ndx"
181 .BI "-dm" " rmsd.xpm"
183 X PixMap compatible matrix file
185 .BI "-o" " rmsd-clust.xpm"
187 X PixMap compatible matrix file
189 .BI "-g" " cluster.log"
193 .BI "-dist" " rmsd-dist.xvg"
197 .BI "-ev" " rmsd-eig.xvg"
201 .BI "-sz" " clust-size.xvg"
205 .BI "-tr" " clust-trans.xpm"
207 X PixMap compatible matrix file
209 .BI "-ntr" " clust-trans.xvg"
213 .BI "-clid" " clust-id.xvg"
217 .BI "-cl" " clusters.pdb"
219 Trajectory: xtc trr trj gro g96 pdb cpt
223 Print help info and quit
225 .BI "-nice" " int" " 19"
228 .BI "-b" " time" " 0 "
229 First frame (ps) to read from trajectory
231 .BI "-e" " time" " 0 "
232 Last frame (ps) to read from trajectory
234 .BI "-dt" " time" " 0 "
235 Only use frame when t MOD dt = first time (ps)
237 .BI "-tu" " enum" " ps"
253 View output xvg, xpm, eps and pdb files
255 .BI "-[no]xvgr" "yes "
256 Add specific codes (legends etc.) in the output xvg files for the xmgrace program
258 .BI "-[no]dista" "no "
259 Use RMSD of distances instead of RMS deviation
261 .BI "-nlevels" " int" " 40"
262 Discretize RMSD matrix in levels
264 .BI "-cutoff" " real" " 0.1 "
265 RMSD cut-off (nm) for two structures to be neighbor
267 .BI "-[no]fit" "yes "
268 Use least squares fitting before RMSD calculation
270 .BI "-max" " real" " -1 "
271 Maximum level in RMSD matrix
273 .BI "-skip" " int" " 1"
274 Only analyze every nr-th frame
277 Write average iso middle structure for each cluster
279 .BI "-wcl" " int" " 0"
280 Write all structures for first clusters to numbered files
282 .BI "-nst" " int" " 1"
283 Only write all structures if more than per cluster
285 .BI "-rmsmin" " real" " 0 "
286 minimum rms difference with rest of cluster for writing structures
288 .BI "-method" " enum" " linkage"
289 Method for cluster determination:
301 .BI "-minstruct" " int" " 1"
302 Minimum number of structures in cluster for coloring in the xpm file
304 .BI "-[no]binary" "no "
305 Treat the RMSD matrix as consisting of 0 and 1, where the cut-off is given by -cutoff
307 .BI "-M" " int" " 10"
308 Number of nearest neighbors considered for Jarvis-Patrick algorithm, 0 is use cutoff
311 Number of identical nearest neighbors required to form a cluster
313 .BI "-seed" " int" " 1993"
314 Random number seed for Monte Carlo clustering algorithm
316 .BI "-niter" " int" " 10000"
317 Number of iterations for MC
319 .BI "-kT" " real" " 0.001 "
320 Boltzmann weighting factor for Monte Carlo optimization (zero turns off uphill steps)