RasMol 2.5 Molecular Graphics Visualisation tool. Roger Sayle BioMolecular Structures Group Glaxo Research & Development Greenford, Middlesex, UK. October 1994 This file explains how to transfer, compile and install RasMol v2.5 on your system. This version of the RasMol Molecular graphics package will run on UNIX, VMS, Macintosh and Microsoft Windows (OS/2 and Windows NT). [1] Obtaining RasMol v2.5 ========================= The current version of RasMol may be obtained by anonymous FTP from either ftp.dcs.ed.ac.uk in the directory /pub/rasmol or from src.doc.ic.ac.uk in the directory /packages/rasmol. These sites are also mirrored at several other locations around the world. RasMol may also be obtained by electronic mail by sending the message "help software" to "netserv@embl-heidelberg.de". Follow the instructions provided by EMBL for unpacking the software from the e-mail messages. To transfer by anonymous ftp, type "ftp ftp.dcs.ed.ac.uk" on the command line. Several seconds later you'll be prompted for a username. Use the username "anonymous" and when asked for a password enter your e-mail address. Once logged in, type the command "cd pub/rasmol" to change the directory to /pub/rasmol and then type "binary" to avoid corrupting the files during the transfer. For each file you wish to transfer, type "get " and when you've finished type "quit". If these files are subsequently transfered to other machines, please remember to transfer them in BINARY mode. The file sizes should be identical before and after the transfer. Depending upon the type of machine, you'll need to transfer one or more of the following files: RasMol2.tar.Z UNIX 'tar'ed 'compress'ed archive containing the complete source code and documentation of the RasMol molecular graphics package. RasMol2.tar.gz UNIX 'tar'ed 'gzip'ed archive containing the complete source code and documentation of the RasMol molecular graphics package. rasmac.sit.hqx Apple Macintosh 'BinHex' and 'StuffIt' archive of the RasMol source code including a 'fat' binary for both Macintosh and PowerMac. raswin.zip MS-DOS PkZip archive of the MS Windows version of the RasMol source code including a binary for MS Windows v3.1. rasmenu.zip MS-DOS PkZip archive of the Visual Basic Graphical User Interface to RasMol including executable. To unpack the file RasMol2.tar.Z on a UNIX machine type the command "uncompress RasMol2.tar.Z" and then the command "tar -xvf RasMol2.tar" to extract the files in a subdirectory under the current directory. Once the files have been sucessfully extract, you can delete the file RasMol2.tar with the command "rm RasMol2.tar". To unpack the file RasMol2.tar.gz on a UNIX machine, type "gunzip RasMol2.tar.gz" to use GNU gunzip to uncompress the files. Then follow the instructions above. To unpack the file rasmac.sit.hqx, start up the application "StuffIt Expander" and select the option "Exapnd" from the "File" menu. This should create the folder "RasMol2". You can then delete the files "rasmac.sit.hqx" and "rasmac.sit" by dragging their file icon and dropping them on the "trash". To unpack the files raswin.zip and rasmenu.zip, type the command "pkunzip -d raswin.zip" and "pkunzip -d rasmenu.zip". You must have version 2.04 or later of PKUNZIP.EXE [2] Compiling and Installing RasMol v2.5 ======================================== UNIX X11: --------- [1] Modify the contents of the Makefile to determine your local C compiler, compiler and linker options. The default set up is for an 8bit UNIX workstation with the X11 shared memory extension, compiled using the GNU C Compiler. Changing the line "CC=gcc" to "CC=cc" will use the machines native compiler but will require changing "CFLAGS" for your platform. RasMol may be built for E&S workstations using the command "make esv". Alternatively (or if the first method fails), type "xmkmf" to generate a Makefile for your particular system from the included Imakefile! A common problem is that SUN OpenWindows keeps its include files in the directory /usr/openwin/include/X11, hence the compiler directive -I/usr/openwin/include must be added to CFLAGS. [2] Modify the #defines in the file rasmol.h (see below) Note: IBMPC should not be defined. [3] Compile the program using the UNIX make utility. (i.e. type "make") [4] Place the 'rasmol' executable on the execution PATH, i.e. /usr/local/bin [5] Install rasmol.hlp as /usr/local/lib/rasmol/rasmol.hlp (or at a loctaion indicated by the environment variable RASMOLPATH). [6] If you have the UNIX utilities "uncompress" or "gunzip" ensure they are on the user's default PATH. [7] Set the environment variable RASMOLPDBPATH to the directory containing the Broohaven PDB database, if one exits. [8] Place any system wide initialisation parameters into the file "rasmolrc" in the directory pointed to by RASMOLPATH. [9] It is possible to set-up RASMOLPATH and RASMOLPDBPATH each time the program is running by renaming rasmol to rasmol.exe, and using a script similar to the one in "rasmol.sh" of the standard distribution. [10] If appropriate place "rasmol.1" or "rasmol.0" in the appropriate place for UNIX man pages, and optionally place "rasmol.html" somewhere in your WWW hierarchy (if available at your site). MS Windows v3.1: ---------------- [1] Use Makefile.pc instead of Makefile, by copying it to MAKEFILE. [2] Modify the contents of the Makefile to determine your local C compiler, compiler and linker options. [3] Modify the #defines in the file rasmol.h (see below) Note: EIGHTBIT and IBMPC should all be defined APPLEMAC, DIALBOX, MITSHM and TERMIOS should not be defined. [4] Compile the program using the Microsoft Optimizing C Compiler Version 7's (or Microsoft Visual C++'s) NMAKE program under MS-DOS. [5] Copy both the executable RASWIN.EXE, RASMOL.HLP and RASWIN.HLP to an appropriate directory. [6] Install the program in MS Windows using the New option of the Program Manager's File Menu. Set the Description of the Program to "RasWin v2.5" and the Current Directory, to the directory containing the files. [7] Install the RasMol Help file using the New option of the Program Manager's File Menu. Set the Description to "RasWin Manual", the command to "C:\WINDOWS\WINHELP RASWIN.HLP" and the working directory to the appropriate directory. MS Windows NT: -------------- [1] Use Makefile.nt instead of Makefile, by copying it to MAKEFILE. [2] Follow the instructions from [2] onwards as for MS Windows v3.1. Macintosh and PowerMac ----------------------- [1] Create a project in either the Symmantec C/C++, Think C or Metrowerks C compiler environments and add all the C source files ("*.c") to the project. On 68k development systems all C files should be placed in separate segments [however rasmac.c and applemac.c can share a segment and abstree.c and command.c can share a segment]. [2] Add the "rasmac.rsrc" resource file to the project. [3] For the Symantec/Think C environment add the "ANSI" library from "Standard Libraries" directory and the "MacTraps" library from the "Mac Libraries Directory". [4] For the Metrowerks 68K Compiler add the libraries "MacOS.lib" and "ANSI (2i) C.68K.Lib" to the project. [Note: If compiling for 4byte integer size and/or 68881 maths instructions select the approriate ANSI C Library]. [5] For the Metrowerks PPC Compiler add the libraries "MWCRuntime.Lib", "InterfaceLib", "MathLib" and "ANSI C.PPC.Lib". [6] In Metrowerk's "Edit" "Preferences" "Project" or Symmantec's "Project" "Set Project Type", set the project type to Application (Type 'APPL'), Creator 'RSML', and the SIZE flags to include "is32bitCompatible", "isHighLevelEventAware", "localAndRemoteHLEvents". [7] Modify the #defines in the file "rasmol.h" (see below). Note: APPLEMAC should all be defined IBMPC, DIALBOX, MITSHM and TERMIOS should not be defined. [8] Compile RasMol using the "Build Application..." Menu Item. [9] To create a `fat' binary, use Apple's ResEdit to copy and paste the CODE, DATA and XREF resources from the Metrowerks 68K executable into the resource fork of the Metrowerks PPC executable. [10] The Installed Application's name should be "RasMac v2.5" VAX/VMS ------- [1] Modify the #defines in the file rasmol.h (see below) Note: IBMPC, MITSHM and TERMIOS should not be defined. [2] Copy all the files from the "vms" directory to the source directory. [2] If your VAX site has an MMS license type the command "MMS", otherwise use the DCL build script by typing "@build.com" [3] The program may be run by typing "RUN RASMOL.EXE", the X Windows server is specified by a VMS command of the form: SET DISPLAY/CREATE/TRANSPORT=TCPIP/NODE= [4] The symbol should be defined the the path of RASMOL.EXE using :== [5] The file rasmol.vms contains a ascii VMS help file that can be compiled in to the VMS on-line help system. COMPILATION DIRECTIVES ====================== The file rasmol.h contains a number of #define directives that control the runtime behaviour of the program. The following directives may be defined or undefined to suite the local site. THIRTYTWOBIT EIGHTBIT This determines whether RasMol will display and produce 8bit or 32(24) bit output. By default this symbol is defined producing images with up to 256 colours. This symbol must be defined if IBMPC is defined. DIALBOX This enables the use of a dials box, that is connected using the X Window System XInput extension. This option requires that the program be compiled with the Xi and Xext libraries. Note: libXi is called libXinput on some old machines, so requires the compiler option -lXinput! MITSHM This option enables the use of the X Window System MIT shared memory extension. This enables images to be displayed faster when RasMol and the X11 server are running on the same host. This option requires the program be compiled with the Xext library. This is now enabled by default. This should be disabled on IBM RS/6000 and E&S ESV workstations as MITSHM support is not provided as standard. TERMIOS This directive enables the command line processing on UNIXs that support the termios terminal handling routines. By leaving this symbol undefined, RasMol omits the interactive command line interface. Undefining is not recommended! APPLEMAC This determines whether the program is to run on an Apple Macintosh or PowerMac. By default, this option is disabled. The Macintosh code may be compiled to be either EIGHTTBIT or THIRTYTWOBIT and will generate images effectively. IBMPC This determines whether the program is intended to run on an IBM PC or compatible under MS Windows. By default, this option is disabled. If this option is defined the options EIGHTBIT and INVERT must be defined, and TERMIOS undefined. To summarise; A typical UNIX build: /* define IBMPC */ /* define APPLEMAC */ /* define DIALBOX */ #define TERMIOS #define MITSHM #define EIGHTBIT A typical Windows build: #define IBMPC /* define APPLEMAC */ /* define DIALBOX */ /* define TERMIOS */ /* define MITSHM */ #define EIGHTBIT A typical Macintosh build: /* define IBMPC */ #define APPLEMAC /* define APPLEMAC */ /* define DIALBOX */ /* define TERMIOS */ /* define MITSHM */ #define EIGHTBIT A typical VMS build: /* define IBMPC */ /* define APPLEMAC */ /* define DIALBOX */ /* define TERMIOS */ /* define MITSHM */ #define EIGHTBIT Roger -- Roger Sayle, INTERNET: ras32425@ggr.co.uk Glaxo Research & Development (GRD) ros@dcs.ed.ac.uk Greenford Road, Greenford Tel: (+44) 081 966 3567 (direct line) Middlesex UB6 0HE, UK. Fax: (+44) 081 966 4476