GroupRestraintList Class Reference

#include <GroupRestraintsParam.h>

Public Member Functions
	~GroupRestraintList ()
void	SetGroup1AtomFileIndices (const char *groupTag, const char *fileName)
void	SetGroup1AtomListIndices (const char *groupTag, const char *list)
void	SetGroup1RefPosition (const char *groupTag, const char *vec)
void	SetGroup2AtomFileIndices (const char *groupTag, const char *fileName)
void	SetGroup2AtomListIndices (const char *groupTag, const char *list)
void	SetForce (const char *groupTag, const BigReal force)
void	SetExponent (const char *groupTag, const int exponent)
void	SetResCenter (const char *groupTag, const char *vec)
void	SetResDirectionX (const char *groupTag, const char *status)
void	SetResDirectionY (const char *groupTag, const char *status)
void	SetResDirectionZ (const char *groupTag, const char *status)
void	SetUseDistMagnitude (const char *groupTag, const char *status)
void	CheckGroupRestraints ()
void	PrintGroupRestraints ()
const std::map< std::string, GroupRestraintParam * > &	GetGroupResMap () const

Detailed Description

Group restraints class. Set restraints parameters for specific group tag.

Definition at line 116 of file GroupRestraintsParam.h.

Constructor & Destructor Documentation

~GroupRestraintList()

GroupRestraintList::~GroupRestraintList

(

)

Definition at line 378 of file GroupRestraintsParam.C.

                                       {
    for (auto it = groupRestraints.begin(); it != groupRestraints.end(); ++it) {
        delete it->second;
    }
}

Member Function Documentation

CheckGroupRestraints()

void GroupRestraintList::CheckGroupRestraints

(

)

Check all necessary parameters in group restraint are set

Definition at line 457 of file GroupRestraintsParam.C.

                                              {
    for (auto it = groupRestraints.begin(); it != groupRestraints.end(); ++it) {
        it->second->CheckParam();
    }
}

GetGroupResMap()

const std::map<std::string, GroupRestraintParam*>& GroupRestraintList::GetGroupResMap ( ) const

inline

Definition at line 163 of file GroupRestraintsParam.h.

                                                                          {
        return groupRestraints; 
    } 

PrintGroupRestraints()

void GroupRestraintList::PrintGroupRestraints

(

)

Print summary of parameters in group restraint

Definition at line 464 of file GroupRestraintsParam.C.

                                              {
    for (auto it = groupRestraints.begin(); it != groupRestraints.end(); ++it) {
        it->second->PrintSummary();
    }
}

SetExponent()

void GroupRestraintList::SetExponent	(	const char *	groupTag,
		const int	exponent
	)

Set the restraint exponent

Definition at line 427 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetExponent().

                                                                             {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetExponent(exponent); 
}

SetForce()

void GroupRestraintList::SetForce	(	const char *	groupTag,
		const BigReal	force
	)

Set the restraint force constant

Definition at line 421 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetForce().

                                                                           {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetForce(force); 
}

SetGroup1AtomFileIndices()

void GroupRestraintList::SetGroup1AtomFileIndices	(	const char *	groupTag,
		const char *	fileName
	)

Set the restrained atom indices for group 1 using a text file

Definition at line 385 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetGroup1AtomFileIndices().

                                                                                             {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetGroup1AtomFileIndices(fileName); 
}

SetGroup1AtomListIndices()

void GroupRestraintList::SetGroup1AtomListIndices	(	const char *	groupTag,
		const char *	list
	)

Set the restrained atom indices for group 1 using a list

Definition at line 391 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetGroup1AtomListIndices().

                                                                                         {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetGroup1AtomListIndices(list); 
}

SetGroup1RefPosition()

void GroupRestraintList::SetGroup1RefPosition	(	const char *	groupTag,
		const char *	vec
	)

Set the reference COM position for group 1

Definition at line 397 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetGroup1RefPosition().

                                                                                   {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetGroup1RefPosition(vec); 
}

SetGroup2AtomFileIndices()

void GroupRestraintList::SetGroup2AtomFileIndices	(	const char *	groupTag,
		const char *	fileName
	)

Set the restrained atom indices for group 2 using a text file

Definition at line 403 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetGroup2AtomFileIndices().

                                                                                             {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetGroup2AtomFileIndices(fileName); 
}

SetGroup2AtomListIndices()

void GroupRestraintList::SetGroup2AtomListIndices	(	const char *	groupTag,
		const char *	list
	)

Set the restrained atom indices for group 2 using a list

Definition at line 409 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetGroup2AtomListIndices().

                                                                                         {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetGroup2AtomListIndices(list); 
}

SetResCenter()

void GroupRestraintList::SetResCenter	(	const char *	groupTag,
		const char *	vec
	)

Set the center or equilibrium value of the restraint

Definition at line 415 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetResCenter().

                                                                           {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetResCenter(vec); 
}

SetResDirectionX()

void GroupRestraintList::SetResDirectionX	(	const char *	groupTag,
		const char *	status
	)

Set component X of restraint vector

Set restraint vector component X

Definition at line 433 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetResDirection().

                                                                                  {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetResDirection(status, 0); 
}

SetResDirectionY()

void GroupRestraintList::SetResDirectionY	(	const char *	groupTag,
		const char *	status
	)

Set component Y of restraint vector

Set restraint vector component Y

Definition at line 439 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetResDirection().

                                                                                  {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetResDirection(status, 1); 
}

SetResDirectionZ()

void GroupRestraintList::SetResDirectionZ	(	const char *	groupTag,
		const char *	status
	)

Set component Z of restraint vector

Set restraint vector component Z

Definition at line 445 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetResDirection().

                                                                                  {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetResDirection(status, 2); 
}

SetUseDistMagnitude()

void GroupRestraintList::SetUseDistMagnitude	(	const char *	groupTag,
		const char *	status
	)

Set restraint distance mode (magnitude or vector)

Definition at line 451 of file GroupRestraintsParam.C.

References GroupRestraintParam::SetUseDistMagnitude().

                                                                                    {
    GroupRestraintParam *resParam = FindGroupRestraint(groupTag);
    resParam->SetUseDistMagnitude(status); 
}

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The documentation for this class was generated from the following files:

• GroupRestraintsParam.h
• GroupRestraintsParam.C