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Syntax of the Pick Statement
- PICK pick-statement
- is invoked from the main level of X-PLOR. Execution is activated as soon as all required statements are given.
- pick-statement:==
-
- ANGLe
- selection selection selection property picks bond angle properties between selected atoms. Except for the GEOMetry property, each selection should select exactly one atom; for GEOMetry, the center of mass of each selection is computed, and then the angle between the centers of mass is evaluated. The result is also stored in the symbol $RESULT.
- BOND selection selection property
- picks covalent bond properties between selected atoms. Except for the GEOMetry property, each selection should select exactly one atom; for GEOMetry, the center of mass of each selection is computed, and then the bond between the centers of mass is evaluated. The result is also stored in the symbol $RESULT.
- DIHEdral
- selection
selection selection selection
property picks dihedral angle properties between selected atoms. Except for the GEOMetry property, each selection should select exactly one atom; for GEOMetry, the center of mass of each selection is computed, and then the dihedral angle between the centers of mass is evaluated. The result is also stored in the symbol $RESULT. - IMPRoper
- selection selection selection
selection
property picks improper properties between selected atoms. Except for the GEOMetry property, each selection should select exactly one atom; for GEOMetry, the center of mass of each selection is computed, and then the improper angle between the centers of mass is evaluated. The result is also stored in the symbol $RESULT. - RING
- { selection } property picks the generalized pucker parameter of the selected ring as described by Cremer and Pople (1975). The ring is selected by specifying all atoms by multiple selection (Section 2.15). Each selection should refer to exactly one atom. At least four selections are required. There are amplitudes and phases where is the number of atoms of the ring. The amplitudes are stored in the symbols $AMPLITUDE1, $AMPLITUDE2, ...and the phases are stored in the symbols $PHASE1, $PHASE2, .... The number of amplitudes is stored in the symbol $N_AMPLITUDE and the number of phases is stored in the symbol $N_PHASE.
- property:==
Xplor-NIH 2024-09-13