readme.source

一个很好的分子动力学程序

24 June 1999

Source code for XMD version 2.5.24

A short tour.  The following is a list of C source code files
(called "modules") and what kind of functions they contain.


MODULES

cdmain.c   -  Program execution begins here.

cdalloc.c  -  Allocates memory for storing atom information
cdboun.c   -  Repeating boundary conditions
cdcomm.c   -  Processes command lines and calls proper function
cdcons.c   -  Applies various dynamic constraints to atoms
cdcor.c    -  Reads and writes "cor" format data files.
cdcsi.c    -  Energy and forces for  Tersoff's C-Si potential
cddisp.c   -  Calculates atomic displacements (DISP command)
cddoc.c    -  Prints informations when "xmd -?" is run.
cdeam.c    -  Energy and forces for EAM potential
cdfill.c   -  Fills regions with atoms according to lattice structure.
              (FILL command)
cdfunc.c   -  Generalized potential functions used by cdpairf.c 
              (and someday by cdeam.c)
cdhouse.c  -  General "house-keeping" routines
cditemp.c  -  Initializes atom velocities to requested temperature.
              (ITEMP command)
cdmc.c     -  Monte Carlo calculation, calls current Energy function
              (such as EAM, Pair, CSI, etc).
cdmd.c     -  Calls Force function (for either EAM, Pair, CSI, etc)
              and integrates forces to get motion
cdpairf.c  -  Energy and forces with pair potential, calls cdfunc.c
cdqu.c     -  Energy and forces with "quartic" potential -  obsolete
cdrepeat.c -  (REPEAT .. END command)
cdsearch.c -  Sets up neighbor list search, then calls neigh.c
cdselect.c -  Selects atoms according to various criteria (SELECT command)
cdstate.c  -  Reads and writes "state" file.
cdstep.c   -  Cordinates output of energy, stress, box size every
              n steps of md calculation (ESAVE, SSAVE, BSAVE commands).
cdstil.c   -  Stillinger-Weber's Carbon model
cdsubs.c   -  Large module contains most functions which correspond
              to user commands.
cdthread.c -  A "dummy" thread module used to replace standard
              POSIX thread routines when not present on machine.
cdvect.c   -  Vector algegra routines (cross product, matrix inversion, ..)
cdwrite.c  -  (WRITE command)
grdevsub.c -  Graphics subroutines for drawing with Postscript or Canon LBP
iomngr.c   -  Manages input, provides function m_get() etc. which replace
              C's standard get(), ...
neigh.c    -  Calculates neighbor list.
parse.c    -  Interprets formulas such as sin(x)^3+1 and implements variables
plotc.c    -  Plots atoms (PLOT command).
rcvio.c    -  Reads and writes "rcv" format data files.
sortsub.c  -  Various sort routines
strsub.c   -  Various string routines.


IMPORTANT HEADER FILES

cdhouse.h  -  Contains various MACROS used throughout the program
particle.h -  Defines the Particle_t type which stores 
              atom information.
cdsearch.h -  Defines various types used throughout the program.