libghemical-dev 3.0.0-4.1build2 / usr / include / ghemical / eng1_mm.h

// ENG1_MM.H : molecular mechanics "engine" base classes.

// Copyright (C) 1998 Tommi Hassinen.

// This package is free software; you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation; either version 2 of the License, or
// (at your option) any later version.

// This package is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.

// You should have received a copy of the GNU General Public License
// along with this package; if not, write to the Free Software
// Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA

/*################################################################################################*/

#ifndef ENG1_MM_H
#define ENG1_MM_H

class setup1_mm;

struct mm_bt1_data;	// saved distance results.
struct mm_bt2_data;	// saved angle results.

struct mm_c_dst;	// dst-constraint

class eng1_mm;

/*################################################################################################*/

#include "atom.h"
#include "bond.h"

#include "model.h"
#include "engine.h"

#include <vector>
using namespace std;

/*################################################################################################*/

// THE ID NUMBERS SHOULD NOT CHANGE!!! the numbering logic is the following:
// ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
// for periodic ones, set the bit 0x0100. use bits 0x00FF as ID numbers.

#define ENG1_MM_DEFAULT		0x0001		// eng1_mm_default
#define ENG1_MM_TRIPOS52	0x0050		// eng1_mm_tripos52
#define ENG1_MM_PERIODIC	0x0101		// eng1_mm_default_mim

#define ENG1_MM_EXPERIMENTAL	0x00F1		// eng1_mm_prmfit ; ALWAYS THE LAST ONE (disable in standard setup???)

/// A setup class for MM submodels; should always pass the atoms/bonds of MM submodel to eng.

class setup1_mm : virtual public setup
{
	protected:
	
	static const i32u eng_id_tab[];
	static const char * eng_name_tab[];
	
	bool exceptions;
	
	friend class default_tables;
	
	public:
	
	setup1_mm(model *);
	~setup1_mm(void);
	
	bool GetExceptions(void) { return exceptions; }
	void SetExceptions(bool e) { exceptions = e; }
	
	void UpdateAtomFlags(void);		// virtual
	
	static i32u static_GetEngineCount(void);
	static i32u static_GetEngineIDNumber(i32u);
	static const char * static_GetEngineName(i32u);
	static const char * static_GetClassName(void);
	
	i32u GetEngineCount(void);		// virtual
	i32u GetEngineIDNumber(i32u);		// virtual
	const char * GetEngineName(i32u);	// virtual
	const char * GetClassName_lg(void);	// virtual
	
	engine * CreateEngineByIndex(i32u);	// virtual
};

/*################################################################################################*/

struct mm_bt1_data		// saved distance results.
{
	f64 len;
	f64 dlen[2][3];
};

struct mm_bt2_data		// saved angle results.
{
	f64 csa;
	f64 dcsa[3][3];
};

struct mm_c_dst			// dst-constraint
{
	i32s atmi[2];
	
	f64 mindist; f64 minFC;
	f64 maxdist; f64 maxFC;
	
	int bt1index;
	bool skipNB;
};

/*################################################################################################*/

/// A base engine class for molecular mechanics.

#define NEAR_LINEAR_LIMIT (165.0*M_PI/180.0)

class eng1_mm : virtual public engine
{
	protected:
	
	i32u * l2g_mm;		// the local-to-global lookup table.
	
	vector<atom *> cr1; i32s * range_cr1;	// connectivity records...
	vector<atom *> cr2; i32s * range_cr2;	// connectivity records...
	
	vector<mm_c_dst> c_dst_vector;
	
	bool do_virial;
	
	public:
	
	static const f64 fudgeLJ;	// how the 1-4 nonbonded interactions are modified...
	static const f64 fudgeQQ;	// how the 1-4 nonbonded interactions are modified...
	
	f64 energy_bt1;
	f64 energy_bt2;
	f64 energy_bt3;
	f64 energy_bt4;
	
	f64 energy_nbt1a;	// dispersion
	f64 energy_nbt1b;	// electrostatic
	f64 energy_nbt1c;
	f64 energy_nbt1d;
	
	public:
	
	eng1_mm(setup *, i32u);
	virtual ~eng1_mm(void);
	
	void Compute(i32u, bool = false);	// virtual
	
	virtual i32s GetOrbitalCount(void) { return 0; }	// virtual
	virtual f64 GetOrbitalEnergy(i32s) { return 0.0; }	// virtual
	
	virtual i32s GetElectronCount(void) { return 0; }	// virtual
	
	virtual void SetupPlotting(void) { }		// virtual
	
	virtual fGL GetVDWSurf(fGL *, fGL *);		// virtual
	
	virtual fGL GetESP(fGL *, fGL *);		// virtual
	
	virtual fGL GetElDens(fGL *, fGL *) { return 0.0; }	// virtual
	
	virtual fGL GetOrbital(fGL *, fGL *) { return 0.0; }	// virtual
	virtual fGL GetOrbDens(fGL *, fGL *) { return 0.0; }	// virtual
	
	private:
	
	void SearchCR1a(atom *);
	void SearchCR1b(atom *, bond *);
	void SearchCR2(atom *, bond *, bond *);
	
	protected:
	
	virtual void ComputeBT1(i32u) = 0;	// bond streching
	virtual void ComputeBT2(i32u) = 0;	// angle bending
	virtual void ComputeBT3(i32u) = 0;	// torsion
	virtual void ComputeBT4(i32u) = 0;	// out of plane
	
	virtual void ComputeNBT1(i32u) = 0;	// nonbonded
};

/*################################################################################################*/

#endif	// ENG1_MM_H

// eof