Syntax of the Print Statement

PRINt <print-statement>

is invoked from the main level of X-PLOR. Execution is activated as soon as all required statements are given.

<print-statement>:==

[THREshold=<real>] <print-objects> prints objects. THREshold is optional (default: THREshold=0).

<print-objects>:==

ANGLes

lists bond angles that deviate by more than the THREshold value from the equilibrium value in degrees; it also puts the value of the rms deviation into the symbol $RESULT and the number of violations into $VIOLATIONS.

BONDs

lists bond lengths that deviate by more than the THREshold value from the equilibrium value in Å; it also puts the value of the rms deviation into the symbol $RESULT and the number of violations into $VIOLATIONS.

CDIHedrals

lists dihedral angle restraints (see Section 7.2) that deviate by more than the THREshold value from the equilibrium value in degrees; it also puts the value of the rms deviation into the symbol $RESULT and the number of violations into $VIOLATIONS.

DIHEdrals

lists dihedral angles that deviate by more than the THREshold value from the equilibrium value in degrees; it also puts the value of the rms deviation into the symbol $RESULT and the number of violations into $VIOLATIONS. Multiple dihedral angle entries (m>1, Eq. 4.6) are characterized by multiple instances of the same four atoms followed by the corresponding parameters for the multiple dihedral.

HBONds

lists hydrogen bonds between atoms that have been designated donors and acceptors (DONOr and ACCEptor; see Section 3.1.1) and that are within the cutoff limits specified in the hbonds statement (see Section 3.2.1). This facility can be used even if the current empirical energy function does not use explicit hydrogen-bonded terms. All that is required is to include the ACCEptor and DONOr statements in the residue statement (see Section 3.1.1) and the HBONded statements in the parameter statement.

IMPRopers

lists improper angles that deviate by more than the THREshold value from the equilibrium value in degrees; it also puts the value of the rms deviation into the symbol $RESULT and the number of violations into $VIOLATIONS.

NOE

lists distance restraints (see Chapter 18) that deviate by more than the THREshold value from the equilibrium value in Å; it also puts the value of the rms deviation into the symbol $RESULT and the number of violations into $VIOLATIONS. The definition of the deviation depends on which NOE POTEntial is specified: in the case of the SQUAre-well and SOFTsquare potentials, the deviation refers to the difference between the actual distance and the upper or lower bound if the distance is outside the error range; in the case of the BIHArmonic potential, the deviation refers to the difference between the actual distance and the target distance. (A more precise definition is given by in Section 18.3.)