POP_AVE: Average CHARMM Data

POP_AVE computes the time and time-X-Y averages of electrostatic energy of point charges as computed by CHARMM. The program is invoked with the simple command:

pop_ave pop.dat

The input CHARMM file has the form:

       # TIME  X  Y  Z  ELECTR
       2260.05  -12  -12  0 1.66338
       2260.05  -12  -12  10 0.305138
       2260.05  -12  -12  20 -2.39717
       2260.05  -12  -12  30 -29.8926
       2260.05  -12  0  0 1.77285
       2260.05  -12  0  10 -3.14916
       ...
     

• VT(X,Y,Z), the data averaged over T, and
• VTXY(Z), the data averaged over T, and then X and Y.

Files you may copy include:

• pop_ave.f90, the source code;
• v.txt, a small set of input data;
• vt.txt, the time averaged data;
• vtxy.txt, the time and X,Y averaged data.

The list of routines includes:

• POP_AVE computes the time and time-X-Y averages of certain CHARMM data.
• C_CAP capitalizes a single character.
• C_EQI is a case insensitive comparison of two characters for equality.
• C_TO_DIGIT returns the integer value of a base 10 digit.
• GET_UNIT returns a free FORTRAN unit number.
• S_TO_I reads an integer value from a string.
• S_TO_R reads a real number from a string.
• V_READ reads the CHARMM data file.
• V_WRITE writes the V(T,X,Y,Z) data to a file.
• VT_SET computes VT(X,Y,Z), the time-averaged values of V(T,X,Y,Z).
• VT_WRITE writes the VT(X,Y,Z) data to a file.
• VTXY_SET computes VTXY(Z), the X,Y averaged values of VT(X,Y,Z).
• VTXY_WRITE writes the VTXY(Z) data to a file.
• WORD_NEXT_READ "reads" words from a string, one at a time.

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