Coding tips DOCK 3.7 - Revision history

Nir London: /* Debugging with pgf */

2014-04-03T16:44:42Z

Debugging with pgf

← Older revision		Revision as of 16:44, 3 April 2014
Line 41:		Line 41:

	<code>		<code>
	pgdbg> break run_search !set a break point at the beginning of the function run_search		pgdbg> break run_search !set a break point at the beginning of the function run_search <br>
	pgdbg> run ! runs until hits break point		pgdbg> run ! runs until hits break point <br>
	pgdbg> s ! steps through the different functions (use n to skip over function calls)		pgdbg> s ! steps through the different functions (use n to skip over function calls) <br>
	pgdbg> c ! continues the run until hits the next break point		pgdbg> c ! continues the run until hits the next break point <br>
	</code>		</code>

Nir London: /* Debugging with pgf */

2014-04-03T16:44:13Z

Debugging with pgf

← Older revision		Revision as of 16:44, 3 April 2014
Line 35:		Line 35:

	<code>		<code>
	pgdbg> run !run the binary		pgdbg> run !run the binary <br>
	!-- program segfaults but you don't know where --!		!-- program segfaults but you don't know where --! <br>
	pgdbg> stacktrace ! gives you the call stack to identify the crash site		pgdbg> stacktrace ! gives you the call stack to identify the crash site <br>
	</code>		</code>

Nir London: /* Debugging with pgf */

2014-04-03T16:43:37Z

Debugging with pgf

← Older revision		Revision as of 16:43, 3 April 2014
Line 36:		Line 36:
	<code>		<code>
	pgdbg> run !run the binary		pgdbg> run !run the binary

	!-- program segfaults but you don't know where --!		!-- program segfaults but you don't know where --!

	pgdbg> stacktrace ! gives you the call stack to identify the crash site		pgdbg> stacktrace ! gives you the call stack to identify the crash site
	</code>		</code>
Line 44:		Line 42:
	<code>		<code>
	pgdbg> break run_search !set a break point at the beginning of the function run_search		pgdbg> break run_search !set a break point at the beginning of the function run_search

	pgdbg> run ! runs until hits break point		pgdbg> run ! runs until hits break point

	pgdbg> s ! steps through the different functions (use n to skip over function calls)		pgdbg> s ! steps through the different functions (use n to skip over function calls)

	pgdbg> c ! continues the run until hits the next break point		pgdbg> c ! continues the run until hits the next break point
	</code>		</code>

Nir London: /* Debugging with pgf */

2014-04-03T16:43:13Z

Debugging with pgf

← Older revision		Revision as of 16:43, 3 April 2014
Line 36:		Line 36:
	<code>		<code>
	pgdbg> run !run the binary		pgdbg> run !run the binary

	!-- program segfaults but you don't know where --!		!-- program segfaults but you don't know where --!

	pgdbg> stacktrace ! gives you the call stack to identify the crash site		pgdbg> stacktrace ! gives you the call stack to identify the crash site
	</code>		</code>
Line 42:		Line 44:
	<code>		<code>
	pgdbg> break run_search !set a break point at the beginning of the function run_search		pgdbg> break run_search !set a break point at the beginning of the function run_search

	pgdbg> run ! runs until hits break point		pgdbg> run ! runs until hits break point

	pgdbg> s ! steps through the different functions (use n to skip over function calls)		pgdbg> s ! steps through the different functions (use n to skip over function calls)

	pgdbg> c ! continues the run until hits the next break point		pgdbg> c ! continues the run until hits the next break point
	</code>		</code>

Nir London: /* Adding an INDOCK parameter: */

2014-04-03T16:42:39Z

Adding an INDOCK parameter:

@@ Line 24: / Line 24: @@
              options0%dockovalent = .false.
          endif
 </code>

Nir London: Created page with " == Adding an INDOCK parameter: == To add an option to the INDOCK file that will be parsed and read into DOCK edit the following files: Add a declaration of the variable th..."

2014-03-29T02:07:28Z

Created page with " == Adding an INDOCK parameter: == To add an option to the INDOCK file that will be parsed and read into DOCK edit the following files: Add a declaration of the variable th..."

New page

== Adding an INDOCK parameter: ==

To add an option to the INDOCK file that will be parsed and read into DOCK edit the following files:

Add a declaration of the variable that will contain your parameter to '''optionstype.f'''

<code>logical :: dockovalent</code>

Set the default value for your variable in '''setdef.f'''

<code>options0%dockovalent = .false.</code>

Parse input value (or keyword value) from INDOCK in '''dokw.f'''
<code>
else if (keywrd .eq. 'dockovalent') then
call tolow(args)
if (nf .lt. 1) then
options0%dockovalent = .false. !off by default
else if (args(1:1) .eq. 'y') then
options0%dockovalent = .true.
else
options0%dockovalent = .false.
endif
</code>