The first line:
The title, which does not affect the phasing process.
default = 0)
0: for unknown structures
1: for known structures, comparison will be made between the given and DIMS-derived phases of the satellites
1: for phasing the satellites of incommensurate structures with known phases of the mains, and the WEAK-WEAK relationships are used such that the obtained phases of the nth-order satellites are taken as known phases for phasing the (n+1)th-order satellites. Only one of the 1st-order satllites is assigned a 'known' phase ZP1 to determine the origin of the 4th axis.
2: for phasing the satellites of incommensurate structures with known phases of the mains, and the WEAK-WEAK relationships are neglected for phasing all the satellites. One of each nth-order satllites is assigned a 'known' phase in phasing procedure. In this case, you can assign these 'known' phases ZPn.
3: for phasing the satellites of incommensurate structures with known phases of the mains, the satellites with order greater than 1 are phased using PATH=2 and then WEAK-WEAK relationships are used to determine the ORIGIN-DEPENDING PHASE SHIFT.
4: phasing for composite structures, the WEAK-WEAK relationships are neglected.
phase value of an nth-order satellite, which is used as the origin-fixing reflection for phasing the nth-order satellites.
0: phasing for mains with phases of certain number of mains being known.
>0: for PATH equal 1 ,2 or 3, up to ORDERth-order satellites will be phased with known phases of all the mains.
128: for PATH equal 4, only mains will be phased.
129: for PATH equal 4, all satellites will be phased with known phases of all the mains, and the WEAK-WEAK relationships are neglected.
130: for PATH equal 4, all mains and satellites can be phased together with WEAK-WEAK relationships neglected (not recommended).
(=0) active only for acentric space group with PATH=4
0: random phases of 45/135/225/315 are assigned
1: random phases of 0/180 are assigned
0: input phases in degree.
1: input phases in radius.
maximum number of sigma2 relations acceptable for a single reflection.
sigma2-relationships with kapa greater than KPMAX are to be eleminated.
a parameter (ranging from 0.0 to 2.0) for eleminating sigma2-relationships with kapa less then KPMIN.
the strongest PPERC ´ 100 % reflections will be phased, active only when phasing main reflections of composite structures (PATH=4, ORDER=128).
number of trials, i.e. the number of random-starting phase sets (max. NTRIAL = 1024).
skip the first SKIP trials.
(n = 0, 1, ..., 6)
> or = 0: output the phase set containing up to the nth-order satllites selected by CFOM.
< 0: abs(NFSn) will be the serial number of the set that you want to output disregarding the value of CFOM.
a parameter to control dynamically the number of cycles of phase refinement.
max number of cycles for tangent-formula iteration.
in the first NCLFIX cycles for tangent-formula iteration the KNOWN phases are kept FIXED, after that they are changeable during the refinement.
C1, ALFA1, BETA1, GAMA1
unit-cell parameters of the BASIC STRUCTURE for modulated structures, or of the FIRST SUB-STRUCTURE for composite structures.
C2, ALFA2, BETA2, GAMA2
unit-cell parameters of the SECOND SUB-STRUCTURE for composite structures.
the a*, b* and c* components of the modulation wave vector q, i.e.
q = k1a* + k2 b* + k3 c*
(=0.2), W2 (=1.4), W3
weights of the figures of merit ABSFOM, PSI-ZERO and RISIDUAL in the calculation of the combined figure of merit CFOM
in the cell contents, the top NOIN elements belong to the first sub-structure of the composite structures, active only when phasing main reflections of composite structures i.e. when PATH=4 and ORDER=128.
0/1 corresponds one of the two strategies for scaling Fobs, active only when PATH=4 and ORDER=128.
0: no WILSON statistics will be performed
1: WILSON method is used to scale Fobs
2: K-curve method is used to scale Fobs, active only when PATH=4 and ORDER=128.
0.0: the B-factor from WILSON statistics is used for scaling, else: BFACTOR is used instead of the B-factor from WILSON statistics; active only when PATH=4, ORDER=128 and STATIS=1.
number of zones to be divided in reciprocal space for WILSON statistics
chemical symbol of atoms in the cell
atomic number of the specified chemical element
number of atoms in the cell
GROUP: TWO-LINE SYMBOL or NGENE
Here you can just give the two-line symbol, such as
P[C 2/M]-1 S :B
for the sample data of g -Na2CO3. For more details, please refer to Fu Zheng-qing & Fan Hai-fu (1997) "A computer program to derive (3+1)-dimensional symmetry operations from two-line symbols" J. Appl. Cryst. 30, 73-78. Or, if you prefer to provide generators of the superspace group, then: the number of generators is given first, which can not be neglected and must equal the number of the matrices listed below.
indicating that the phase (listed in the same line of the preceding column) is known or not
0: unknown, its value is to be derived, the listed value will NOT take part in the derivation, however in the case of STATUS=1 listed phases will be used to compare with DIMS-derived ones.
1: known, it will be used as starting phase to derive unknown phases.
2: assign a random phase value
indicating that the reflection is neglected or not in the phasing procedure
-1: neglected, and a random phase is given to this reflection in the output.
1: not neglected.
for STATUS=1, indicating the difference between the given and the derived phases.