leonarski_f
d4d1f6cd9c
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40 lines
1.8 KiB
Plaintext
40 lines
1.8 KiB
Plaintext
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* symop.lib: symmetry operators -- see symlib code. Contains symmetry
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operators for the 230 spacegroups listed in (and following the conventions
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of) the International Tables Vol A and non-standard settings used by various
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CCP4 programs. Each space group has a header line comprising
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space-separated values of:
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* SG number
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* number of lines of symmetry equivalents (`positions' in Int Tab) (N)
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* number of lines of primitive equivalents (P)
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* SG `short' name; subscripts are typed as-is and a prefix `-' represents
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an overbar e.g. P21/m, P-1
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* point group name; the Int. Tab. name is prefixed by `PG'; contrary to the
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SG name, an overbar is represented by a trailing `bar' e.g. PG4bar3m
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* crystal system
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* possible comments about non-standard settings
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Following are N lines of symmetry equivalents, of which the first P are the
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primitive ones.
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* Layout:
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* The symmetry operator lines are limited to 80 characters
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* The elements of operator triplets are separated by commas, and triplets
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are separated by `*' or newline; the translations may be before or
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after the coordinate e.g. `1/2+X' or `X+1/2'
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* The header lines should start in the first column and the other lines be
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indented (for ease of locating the headers)
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* font84.ascii: Used directly by plot84lib.f. Previously: data for creating
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the binary plot84 font file in $CCP4/lib with fontpack.
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* atomsf.lib, atomsf_neutron.lib: formfactors for every known atom (for SFALL,
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MLPHARE, VECREF). The format of the atomsf.lib file is as follows.
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1) atom type
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2) atomic number, number of electrons, `c' constant for the scattering
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factor
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3) a(1) ... a(4)
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4) b(1) ... b(4)
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5) f'(Cu) f"(Cu) f'(Mo) f"(Mo)
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See the sfall documentation for the equations containing the as, bs and c.
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