Re: CCL:volume calculation



    Hi Emad,
    Try:
 c     volume.f - volume determination code
 c
 c     Author: Lawrence R. Dodd <dodd-0at0-roebling.poly.edu>
 c             Doros N. Theodorou <dtheo-0at0-cyclades.nrcps.ariadne-t.gr>
 c     Maintainer: Lawrence R. Dodd <dodd-0at0-roebling.poly.edu>
 c     Created: March 21, 1990
 c     Version: 2.0
 c     Date: 1994/07/22 15:45:51
 c     Keywords: volume and area determination
 c     Time-stamp: <94/07/22 11:02:23 dodd>
 c     Copyright (c) 1990, 1991, 1992, 1993, 1994
 c     by Lawrence R. Dodd and Doros N. Theodorou.
 C---------------------------------------------------------------------C
 C                     Plane Sphere Intersections                      C
 C---------------------------------------------------------------------C
 C     This program will find the total and individual volume and      C
 C     exposed surface area of an arbitrary collection of spheres of   C
 C     arbitrary radii cut by an arbitrary collection of planes        C
 C     analytically by analyzing the plane/sphere intersections.       C
 C---------------------------------------------------------------------C
 C     Algorithm by: Doros N. Theodorou and Lawrence R. Dodd           C
 C     Coded by: L.R. Dodd                                             C
 C---------------------------------------------------------------------C
 C     Created on: March 21, 1990                                      C
 C       Phase 1 Completed on: March 23, 1990                          C
 C       Phase 2 Completed on: April 16, 1990                          C
 C       Phase 3 Completed on: May   17, 1990                          C
 C       Phase 4 Completed on: June   5, 1990                          C
 C       Phase 5 Completed on: July  26, 1990                          C
 C---------------------------------------------------------------------C
 C     Reference:                                                      C
 C                                                                     C
 C       "Analytical treatment of the volume and surface area of       C
 C       molecules formed by an arbitrary collection of unequal        C
 C       spheres intersected by planes"                                C
 C                                                                     C
 C     L.R. Dodd and D.N. Theodorou                                    C
 C     MOLECULAR PHYSICS, Volume 72, Number 6, 1313-1345, April 1991   C
 C---------------------------------------------------------------------C
 C     Acknowlegement:                                                 C
 C                                                                     C
 C     LRD wishes to thank his mentor DNT for a stimulating and        C
 C     enjoyable post-doctoral experience.                             C
 C---------------------------------------------------------------------C
 C     General Notes On Program:                                       C
 C                                                                     C
 C     This program has been written with an eye towards both          C
 C     efficiency and clarity. On a philosophical note, many believe   C
 C     that these ideals are mutually exclusive but in general they    C
 C     are not. There are, however, a few instances where one ideal    C
 C     has been given more prominence over the other. The comments in  C
 C     the program, together with the associated journal article,      C
 C     should help to explain any apparent logical leaps in the        C
 C     algorithm.                                                      C
 C                                                                     C
 C     The program was intended to be used as a subroutine called      C
 C     repeatly by some main program. In this case the subroutine      C
 C     "VOLUME" is called by some main routine which has placed the
 C
 C     necessary information in common block /Raw Data/. The answers   C
 C     are returned in common block /Volume Output/. I must apologize  C
 C     for the poor input/output for the program. For example, the     C
 C     area/volume of each sphere is not placed in /Volume Output/.    C
 C                                                                     C
 C     This program was developed on a Sun SPARCstation 330 using Sun  C
 C     FORTRAN 1.3.1 (all trademarks of Sun Microsystems, Inc.). We    C
 C     have used some of extensions to the ANSI standard including:    C
 C                                                                     C
 C         o  long variable names (i.e., more than six characters)     C
 C         o  variable names containing the characters '$' and '_'     C
 C         o  END DO used in place of the CONTINUE statement           C
 C         o  DO-WHILE used in place of IF-GOTO constructs             C
 C         o  excessive number of continuation lines in some FORMATs   C
 C         o  generic intrinsic function calls (e.g., SIN for DSIN)    C
 C         o  IMPLICIT NONE statement (needed in development)          C
 C                                                                     C
 C     The advantage of using non-standard FORTRAN is that it makes it C
 C     considerably easier to follow the flow of a program. There are  C
 C     no extraneous statement labels in this program that may have    C
 C     obscured the logic (not a single GOTO was used). The previews   C
 C     of the new F90 standard appear to adopt many of the features    C
 C     already implemented in VMS, Sun, Cray, and IBM FORTRAN.         C
 C                                                                     C
 C     Note that this algorithm is completely parallelizable.          C
 C                                                                     C
 C                           Larry Dodd                                C
 C                           dodd-0at0-mycenae.cchem.berkeley.edu           C
 C                                                                     C
 C                           Department of Chemical Engineering        C
 C                           College of Chemistry                      C
 C                           University of California at Berkeley      C
 C                           Berkeley, California 94720-9989           C
 C                           (415) 643-7691 (LRD)                      C
 C                           (415) 643-8523 (DNT)                      C
 C                           (415) 642-5927 (Lab)                      C
 C                                                                     C
 C                            dodd-0at0-mycenae.cchem.berkeley.edu          C
 C                           doros-0at0-mycenae.cchem.berkeley.edu          C
 C                                                                     C
 C---------------------------------------------------------------------C
 C     Note:                                                           C
 C       Plane_Ordering of common block /Debug/ is, as the name        C
 C       implies, for debugging purposes only as is routine ORDERING.  C
 C       The information contain therein is not necessary for solving  C
 C       the sphere plane problem but proved incredibly useful during  C
 C       program development.                                          C
 C---------------------------------------------------------------------C
 C     Program Sphere Plane Problem
      Good luck,
        John
  Dr. John Waite,                            e-mail:  chem8-0at0-york.ac.uk * or
  The National Hellenic Research Foundation,*         john-0at0-john1.eie.gr
  Organic and Pharaceutical Chemistry Institute,  phone: ++30-1-7238958 (direct)
  Vas. Konstantinou 48,                      phone: ++30-1-7247913(secrtry. Mary)
  Athens 116-35,                             fax:   ++30-1-7247913
  Greece
                                        or
  NCRS "Democritos",                         phone: ++30-1-6513112-5
 X219 *
  c/o Dr. G.Kordas,                          e-mail
 john-0at0-john.nrcps.ariadne-t.gr
  Material Science Institute,
  Aghia Paraskevi,
  Attikis,
  Athens 153-10,
  Greece
 On Mon, 6 Oct 1997, Emadeddin Tajkhorshid wrote:
 > Dear Colleagues
 >
 > I am looking for programs which calculate the volume of a molecule. Any
 > reference is highly appreciated.
 > Thanx in advance
 > Emad
 >
 >
 > -------This is added Automatically by the Software--------
 > -- Original Sender Envelope Address: E.Tajkhorshid-0at0-dkfz-heidelberg.de
 > -- Original Sender From: Address: E.Tajkhorshid-0at0-dkfz-heidelberg.de
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