ProSHADE.cpp File Reference

This is the main source file providing the main access class and its functions. More...

#include "ProSHADE.hpp"

Go to the source code of this file.

Functions
void	getReBoxedMap (ProSHADE_run *run, proshade_unsign strNo, double *reboxMap, int len)
	This function returns the re-boxed structure map 1D array for the processed structure. More...

Detailed Description

This is the main source file providing the main access class and its functions.

This file contains the definitions for the main access class (ProSHADE_run), which the user can use to start a run of the ProSHADE tool. This is generally done by firstly creating and setting a ProSHADE_settings class instance, which is then supplied to the constructor of the ProSHADE_run class defined here. Once the class constructor is run, ProSHADE run with the supplied settings will also be complete and the resulting instance of ProSHADE_run class will contain the results. To access these results, the ProSHADE_run class provides accessor functions.

Copyright by Michal Tykac and individual contributors. All rights reserved.

Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1) Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2) Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. 3) Neither the name of Michal Tykac nor the names of this code's contributors may be used to endorse or promote products derived from this software without specific prior written permission.

This software is provided by the copyright holder and contributors "as is" and any express or implied warranties, including, but not limitted to, the implied warranties of merchantibility and fitness for a particular purpose are disclaimed. In no event shall the copyright owner or the contributors be liable for any direct, indirect, incidental, special, exemplary, or consequential damages (including, but not limitted to, procurement of substitute goods or services, loss of use, data or profits, or business interuption) however caused and on any theory of liability, whether in contract, strict liability or tort (including negligence or otherwise) arising in any way out of the use of this software, even if advised of the possibility of such damage.

Author

Michal Tykac

Garib N. Murshudov

Version

0.7.6.6

Date

JUL 2022

Definition in file ProSHADE.cpp.

Function Documentation

getReBoxedMap()

void getReBoxedMap	(	ProSHADE_run *	run,
		proshade_unsign	strNo,
		double *	reboxMap,
		int	len
	)

This function returns the re-boxed structure map 1D array for the processed structure.

Parameters

[in]	run	The ProSHADE_run object from which the values will be drawn.
[in]	strNo	Index of the structure for which the bounds are to be returned.
[in]	reboxMap	Array to which the values are to be loaded into.
[in]	len	The length of the array.

Definition at line 3267 of file ProSHADE.cpp.

{
    //================================================ Sanity checks
    if ( run->getNoStructures() <= strNo )
    {
        ProSHADE_internal_messages::printWarningMessage ( run->getVerbose(), "!!! ProSHADE WARNING !!! Requested bounds for structure index which does not exist. Returning empty vector.", "WB00041" );
        return ;
    }
    
    //================================================ Save the data into the output array
    for ( proshade_unsign iter = 0; iter < static_cast<proshade_unsign> ( len ); iter++)
    {
        reboxMap[iter]                                = static_cast<double> ( run->getMapValue ( strNo, iter ) );
    }
    
    //================================================ Done
    return ;
    
}