Installation of Wit!P Source Code Package

for IRIX: MIPSPro Fortran 77 and C compilers, OpenGL and X11/Motif header files and libraries, optionally: GNU Readline package available under GPL from www.gnu.org.

 for Linux: Fortran 77 and C compilers, OpenGL and X11/Motif header files and libraries, GNU Readline package (optional).

 for Windows: cygwin package (http://sources.redhat.com/cygwin/), GNU Readline (optional), Fortran 77 and C compilers (eg. the compilers from the cygwin package). GLUT library.

 for OS-X: gcc and gfortran, GNU Readline library (optional), X11 server and libraries

A) untar the source package into an empty directory:

$ mkdir wnpsrc

$ cd wnpsrc

$ tar -zxvf ../wnpexp-yyyymmdd.tar.gz

If your tar does not understand the -z flag, you will have to use

B) set up of environment variables for 'make':

$ make newsetup

The makefiles in the Wit!P source tree use the follwing environment variables:

WNP_MK       : target system (irix or linux or cygwin)
RELROOT      : target directory for executables (the actual executable will be in $RELROOT/bin)
WNP_TAROOT   : location of Sybyl library files
WNP_CCP4LIB  : location of CCP4 library files

WNP_TAROOT and WNP_CCP4LIB are optional: they are needed only if you want to build tools to convert contour file formats between Sybyl <--> Wit!P <--> CCP4.

For convenience, it is recommened to put the definitions of the environment variables into the file 'setup' in 'wnpsrc', and source this file before running make. The command 'make newsetup' (in 'wnpsrc') generates such a 'setup' file. If the directory RELROOT does not exist,'make newsetup' will create an empty release tree (needed in step C).

 C) compile the lot, and release to RELROOT release tree (read the "Notes" section for deatils):

$ source setup

$ make install

This will take a while, depending on the speed of your computer. Most things should compile without warnings (exception: some routines do not use all arguments of X11 callback routines, which for some compilers may be a reason for complaint).

D) Configure some shell scripts in the Wit!P release tree:

$ make configure

CSD Root directory [  ]: /usr/prog/csd    (root directory of Cambridge Database, if installed).

Directory with TAFF parameter tables: [ /usr/prog/witnotp/ff_tables_6.1 ] ~widmerar/ff_tables_7.3

E) Running Wit!P:

The Wit!P source distribution is divided into several subdirectories:

The source code directories (client, minimax, misc, ogl, piff, sodgeom) have target platform specific subdirectories, withe the platform specific Makefiles:


The target platform specific Makefiles work well on the systems on which the source code was developed. On other systems minor modifications may be neccessary before the source code can be compiled. These modifications should be made in the platform specific Makefile (eg. Linux/Makefile) and typically concern the definition of the location of libraries to use (LIB macro in the Makefiles).

The client/platform/Makefile files are configured to use the GNU Readline package. For license reasons, this package is not included in the Wit!P source code distribution. If you do not have Readline on you system, and if you do not want to install this "free" (GPL) package, you can change the -DUSEREADLINE to -DdontUSEREADLINE in the definition of the COMMON macro of the client/platform/Makefile files w/o serious loss of functionality (the readline routine is only used when witnotp is run w/o graphics).

If you want to compute dotted Connolly surfaces through the Wit!P interface (Wit!P> dots comoute connolly...), you will need the ms.exe (QCPE-429) program, or a program compatible with ms.exe. This program is not part of the Wit!P distribution. If you do not have ms.exe, you may order it at http://qcpe.chem.indiana.edu/. Wit!P expects to find ms.exe in its bin/directory, so you should either make a copy, or set up the appropriate soft-link.

The molecular program minimax is supplied with a Polak-Ribiere conjugate gradient minimizer with automatic restart in C (a functional equivalent to the well-known VA14 minimzer [M.J.D. Powell, Harwell Subroutine Library, 1975(?)]. Minimax also has an interface to two minimizers written by J. Nodecal, Northwestern University: a limited memory BFGS, and a subroutine implementing Fletcher-Reeves and Polak-Ribiere conjugate gradient procedures. The Wit!P source code distribution does not contain the source code for these minimizers. Since the limited memory BFGS method has significantly better convergence properties than the the VA14-like minimizer, we highly recommend to replace the lbfgs.f, cgfam.f. and cgsearch.f 'stubs' in the wnpsrc/minimax source code directory by the real subroutines from the LBFGS and CG+ packages to make these methods available to minimax (simply download, and copy the files into wnpsrc/minimax before you compile the Wit!P sources).