waterb.CUBE               Title of this file
shcoeffs    waterb.SHARM.h01               Name of file containing spherical harmonic coefficients                                                                                                                                                                                                         
ncoeffs     331               no. of coefficients - determined from coefficients file                                                                                                                                                                                                         
ident       0               0 for identical molecules, else 1 if different - determined from SHARM/SDF.dat file                                                                                                                                                                             
setone      0               Central molecule: show all central molecule atoms (0), SHARM/SDF construct (1), or spheres (2) [1]                                                                                                                                                              
nsmoo       4               number of smoothings on coefficients [4]                                                                                                                                                                                                                        
radmax      5               maximum radius of plotting box [5]                                                                                                                                                                                                                              
mpixel      50               no. of pixels per axis [20]                                                                                                                                                                                                                                     
rmin_rmax   2 5               minimum and maximum radius of plot                                                                                                                                                                                                                              
surfra      0.3               fractional isosurface level (-ve for absolute)                                                                                                                                                                                                                  
use_l1_l2   1 0 1               use l1, l2 and l (1 or 0) [1 0 1]                                                                                                                                                                                                                               
use_n1_n2   1 0               use n1 and n2 (1 or 0)                                                                                                                                                                                                                                          
use_m       0               use m2 (1 or 0)                                                                                                                                                                                                                                                 
mirrorsym   y               apply mirror symmetry (y or no)                                                                                                                                                                                                                                 
nvary       1               vary (thetal, phil) (1), (thetam, phim) (2), (thetam, chim) (3)                                                                                                                                                                                                 
ph_th_ch    0 0 0               phim, thetam, chim (degrees - separated by spaces                                                                                                                                                                                                               
nsphere     1               number of spheres at centre of plot                                                                                                                                                                                                                             

sphere   1

chsymbol    C               chemical symbol                                                                                                                                                                                                                                                 
rthetaphi   0.0 0.0 0.0               atomic position (r,theta,phi, separated by spaces)                                                                                                                                                                                                              
rgbbak      1.0 1.0 1.0               red green blue fractions for background (separated by spaces)                                                                                                                                                                                                   
rgbobj      1 1 0               red green blue fractions for surface (separated by spaces)                                                                                                                                                                                                      
itrans      1               transparency of surface (0=opaque, 1=translucent, 2=transparent)                                                                                                                                                                                                
imesh       0               mesh (0=nomesh,1=mesh,2=dots)                                                                                                                                                                                                                                   
rotelev     50 10               rotation and elevation of viewing point (deg.)[0 0]                                                                                                                                                                                                             
scalefact   1.0               scale factor for SDF or OCF [1.0]                                                                                                                                                                                                                               
tlucency    0.5               translucency of surface (if itrans=1) (0 - 1) [0.5]                                                                                                                                                                                                             
rotatemol   y               rotate central molecule if nvary > 1 (y or no) [y]                                                                                                                                                                                                              
spin        off               spin picture? (x, y, z, or off) [off]                                                                                                                                                                                                                           
nextfile    <none>               Filename to create another surface [<none>]                                                                                                                                                                                                                     
extcoeff    .SHARM.h01               extension of coefficients file                                                                                                                                                                                                                                  
q
