Read structural and volumetric chemical data. To specify a trajectory the file could contain a single structure (single frame); a sequence of structures (Multiframe
from file); a sequence of files, each containing only one structure, sequentially numbered (Multifile); a list of file names, one per line, each containing only one structure
(Frame list from file). Some format needs an additional file name before starting the reading.
|Select file format
||Select the format of the file to be read. The available formats are listed on the STM4 web page.
||The file name to be read or, for the Multifile trajectory,
the first file in the sequence.
||Some file formats need an additional file. For example the DCD format needs a PDB file to specify the structure plus a DCD file
to specify the trajectory. This file browser appears only if a format requiring an additional file has been selected.
||Messages from the reader.
|Read mode selection
||Select how trajectories are read. Possible values are:
- Single frame
- The file contains a single structure.
- Multiframe from file
- The file contains a sequence of structures.
- The trajectory is specified by a sequence of files, each containing only one structure, sequentially numbered.
- Frame list from file
- The file contains a list of file names, one per line, each containing only one structure. Empty lines or lines starting with # are
||Loop module panel
||Cycle between the various steps. The first step is numbered 1 and the
total number of steps is automatically computed from the input file.
||Controls for the specific format selected.
|Read structure bonds
||The panel for a Compute Bonds module that compute the bonds for the structure read.
||Molecular structure data read.
||The volumetric data, if present, with one or two components per node. Beware that the uniform field has been skewed, using xform,
to match the unit cell.