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 Analyse program "trafodb" (Analyse DB files)

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 Analyse program "TrafoDB" 
 Purpose : Reads the DB files and analyses the data.
 Usage   : trafodb [-i -o -op -DB -g -eci R -vscl I -ver -h -?] Task 
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Tasks: 
         nac [s1 s2 [f1 f2]] 
               Convert NAC from the quantum chemistry data to 
               normal modes. If f1 and f2 given, NAC is plotted 
               in the plane of these DOF. State pair can be 
               selected with s1 s2 (default s1 = 1, s2 = 2). 
         coo  
               Convert coordinates from Cartesian to normal modes
         rotang f1 f2 
               Plot the ADT rotation angle in the plane of f1, f2.
               Only works for a 2-state problem.
         dnac [s1 s2 [f1 f2]]  
               Transform diabatic gradients to adiabatic picture 
               and from Cartesian to normal modes. For single state 
               or if s1 = s2, only transformed forces for that state 
               output. 
               If s2 .ne. s1: plot NAC from the diabatic surfaces data. 
               If f1 and f2 given, NAC is plotted in the plane 
               of these DOF.
         correct_nac [f1 f2]
               Corrects the phases of the NAC by locating CoIn. 
               and making the rotation consistent. If f1,f2 
               given the new NAS is plotted. 
         adv_error [f1 f2]
               Calculates the error of the adiabatic surfaces 
               from the raw data and the diabatic Hamiltonian.
               If f1,f2 given error is plotted in that plane.
         freq  
                Convert the Hessian to normal modes.
         curl f1 f2  
               Calculates the curl error and plots it it the 
               plane of DOF f1, f2. Only works for 2 state problems.
         nearest  
               Finds the nearest point in the DB to the structure 
               in structure.xyz (filename can be changed with -f option).

         nac_branch [s1 s2 [f1 f2]] 
               Convert NAC, gradients and gradient difference from 
               the quantum chemistry data to normal modes. 
               If f1 and f2 given, branching space is plotted 
               in the plane of these DOF. State pair can be 
               selected with s1 s2. (default s1 = 1, s2 = 2). 
         dnac_branch [s1 s2 [f1 f2]] 
               Convert NAC, gradients and gradient difference from 
               the diabatic model to normal modes. 
               If f1 and f2 given, branching space is plotted 
               in the plane of these DOF. State pair can be 
               selected with s1 s2. (default s1 = 1, s2 = 2). 
         gradnm [f1 f2 [s1]] 
               Convert gradients from both QC and the diabatic model
               to normal modes. 
               If f1 and f2 given, the gradients are plotted 
               in the plane of these DOF. State can be selected
               with s1. (default s1 = 1). 

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 Options : 
 -i DIR  : Working directory is DIR
 -op FILE: The operator file FILE is read rather than oper
 -DB PATH : DB is in directory with relative path PATH to the working directory.
            Default is ".."
 -f FILE : Input read from FILE rather than default 
 -g      : GNUplot command lines are written to the output file(s).
 -step   : Step (pause) between each vector 
 -vscl   : Vectors will be scaled by I (default=30) 
 -ver    : Version information about the program.
 -h      : Print this help text. 
 -?      : Print this help text.