Installing NMRPredict

Release Notes. v 5.0, 10 Aug 2015

Table of Contents

0. Quick Start.

1. Linux Installation.

The installation files are available for various releases of Red Hat Linux: If you require different, please let us know.

Make a user to run NMRServer. e.g. /home/george

Move the tar files into this folder and unzip and untar them Note: The filename might vary slightly depending on the version supplied. 
  > tar zxvf csearchdb3abcdghijkmab.tar.gz
  > tar zxvf csearchdb2nz.tar.gz
  > tar zxvf nmrccssdb2.tar.gz
This will create three directories: csearchdb3abcdghijkmab, csearchdb2nz and nmrccssdb2. The name of the nmrccssdb2 directory may vary. You may want to rename the nmrccssdb2 to bin. 
  > mv nmrccssdb2 bin


To get the licence information, in the nmrccssdb2 directory, run the executable 
  > cd 
  > cd bin
  > ./mclicenseinfo
and sent all the output to mike@modgraph.co.uk and jeff@modgraph.co.uk. We will then send you a license file.

Make a directory for the license 

  > cd
  > pwd
/home/george
  > mkdir license
You also need to add some environment variables: First find out which shell you are running. To do this type: 
 > cat /etc/passwd
or contact your linux support.
Again for your 'george' user it will either say '/bin/bash' or /bin/csh'. A template for these variables is in a file in the nmrccss folder called 'env_sh'. You can copy and paste this file. Edit the appropriate file. In your .cshrc is you are running cshell. 
 > cd
 > gvim .cshrc

# CShell
setenv NMRSOAPDIR /home/george/nmrpredict/bin
setenv DY_LICENSEDIR /home/george/license
setenv PCM_DIR /home/george/nmrpredict/bin
setenv NMRTEMPDIR /home/george/nmrpredict/tmp
setenv CSEARCHDIR1 /home/george/nmrpredict/csearchdb3abcdghijkmab
setenv CSEARCHDIR2 /home/george/nmrpredict/csearchdb2nz
setenv NMRUSDATABASE /home/george/nmrpredict/nmr1hdatabase

and optionally:

setenv NMRDBARCHIVE /home/george/nmrpredict/csdb2archive
setenv NMRCONNECTFILE /home/george/nmrpredict/connect
setenv NMRCHARGEARCHIVE /home/george/nmrpredict/chargearchive
setenv NMRCHARGEGSEFFILE /home/george/nmrpredict/chargearchive/gseferrors.txt

You must set LD_LIBRARY_PATH to $NMRSOAPDIRfor 64-bit versions.
or if you run bash, edit the file .bashrc 
 > cd
 > gvim .bashrc


# Bourne (Again) Shell
export NMRSOAPDIR=/home/george/nmrpredict/bin
export DY_LICENSEDIR=/home/george/license
export PCM_DIR=/home/george/nmrpredict/bin
export NMRTEMPDIR=/home/george/nmrpredict/tmp
export CSEARCHDIR1=/home/george/nmrpredict/csearchdb3abcdghijkmab
export CSEARCHDIR2=/home/george/nmrpredict/csearchdb2nz
export NMRUSDATABASE=/home/george/nmrpredict/nmr1hdatabase

and optionally:

export NMRDBARCHIVE=/home/george/nmrpredict/csdb2archive
export NMRCONNECTFILE=/home/george/nmrpredict/connect
export NMRCHARGEARCHIVE=/home/george/nmrpredict/chargearchive
export NMRCHARGEGSEFFILE=/home/george/nmrpredict/chargearchive/gseferrors.txt
The above symbols are intended to provide placeholders. Please modify these symbols (george) to reflect the path to your installation.

Now either open a new terminal to pick up this new environment or source this file in the current terminal: > source .bashrc or > source .cshrc Create these directories (if defined): 
> mkdir $NMRDBARCHIVE
> mkdir $NMRCHARGEARCHIVE

Please note; NMRServer assumes that the resources2 folder will be located in $NMRSOAPDIR/resources2, which is where it will be untarred to.

When you have installed the license, run the server 
  > cd bin
  > ./nmrccssc2
It should reply that it is listening on port 9300.
Any other messages may indicate installation errors.
If you log out the terminal shell and server will be terminated. The following script can be used to start the server 'in the background'. 
#!/bin/sh
ls -al > logfile 2>&1 &
./nmrccssc2 >> logfile 2>&1 &
Place this in a file in your bin directory. You may need to change the name of the server to reflect your installation. You can also use this approach to start the server when the system boots. Your system people will be able to help with this.

An alternative is to use 'contab'. The @reboot option specifies a commands to run every time the machine is rebooted. The script to run should set any environment which is necessary. The crontab -e command open an editor to the crontab. This should be carried out when logged in as the NMRServer user. 

> crontab -e
 @reboot /home/mike/nmrpredict/src-40900/bin/servercron.sh
Now close the editor. 
> cat /home/mike/nmrpredict/src-40900/bin/servercron.sh
#!/bin/sh
export NMRSOAPDIR=/home/mike/nmrpredict/src-40900/bin
export NMRTEMPDIR=/home/mike/nmrpredict/src-40900/tmp
export NMRUSDATABASE=/home/mike/nmrpredict/src-40900/nmrusdatabase
export NMRUSERFILE=/home/mike/nmrpredict/nmrusers
export NMRUSERDATABASE=/home/mike/nmrpredict/src-40900/nmruserdatabase
export CSEARCHDIR1=/home/mike/nmrpredict/src-40900/csearchdb3abcdghijkmab
export CSEARCHDIR2=/home/mike/nmrpredict/src-40900/csearchdb2nz/
export NMRCONNECTFILE=/home/mike/nmrpredict/connections
export NMRDLLLICENSEDIR=/home/mike/nmrpredict/src-40900/nmrdlllicensedir
export DY_LICENSEDIR=/home/mike/license

cd /home/mike/nmrpredict/src-40900/bin
ls -al >> logfile 2>&1 &
./nmrccssc2 >> logfile >&1 &

>2. Windows installation.

This is much simpler: Unzip and run the installer. When the client starts up the first time, it will create a number of registry keys in. 
  HKEY_CURRENT_USER\Software\Modgraph\NMRPredict
It will also attempt to create a folder for temporary daya and saved predictions in 'My Documents'. If this should fail, you will have to modify the registry key and create the folder manually. If you cannot use 'regedit' then open nmrccssc and choose Menu ... Options ... Path Setup and reset the NMR Data path.

Further details are given in 'troubleshootingnmrserver.html'
If you have any problems please e-mail me at mike@modgraph.co.uk.