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[ Structure factors | Calculate phases | Density correlation ]
How to manipulate with structure factors |
How to calculate phases of reflections given a 3D model and a cell |
read pdb "1igd" # use your PDB name here myCell = Cell(a_1.) gridstep = 0.5 # map dimensions maxHKL = Iarray(0.45 * myCell[1:3]/gridstep) defSymGroup = 19 # P212121 group make map gridstep make factor maxHKL "mySF" fcalc = Sqrt( mySF.ac * mySF.ac + mySF.bc * mySF.bc ) phase = Atan2(mySF.bc , mySF.ac) group table mySF phase show mySF
read pdb "1igd" # use your PDB name here myCell = Cell(a_1.) gridstep = 0.5 maxHKL = Iarray(0.45 * myCell[1:3]/gridstep) defSymGroup = 19 # Symgroup("P 21 21 21") make map "myMap" gridstep make factor maxHKL "mySF" phase = Atan2(mySF.bc , mySF.ac) # ... now the 2nd object ... read pdb "1crn" # the second PDB, not 1crn, of course superimpose a_1. a_2. # you may need an alignment, see superimpose make map cell "myMap" gridstep myCell # to have the same cell! make factor maxHKL "mySF" phase2 = Atan2(mySF.bc , mySF.ac) delta = Remainder(phase2-phase , 360.0) group table mySF phase phase2 delta # maybe something else show mySF
How to automatically place a fragment into density |
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