54 lines
1.4 KiB
C++
54 lines
1.4 KiB
C++
#ifndef __STRINTERF_H__
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#define __STRINTERF_H__
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#include <fstream.h>
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#include "stringo.h"
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#include "xtalutil.h"
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#include "opti.h"
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int num_strain_dim(int n);
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void Array6_to_Matrix3d(rMatrix3d *pm, const Array<Real> &x, int dimstrain);
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void Matrix3d_to_Array6(Array<Real> *px, const rMatrix3d &m, int dimstrain);
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class OptimizedStructure: public FunctionWithGrad {
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Real val;
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Array<Real> grad;
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rVector3d sumpos;
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Real stressscale;
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Real strainscale;
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int dimstrain;
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public:
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rMatrix3d axes;
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Structure str;
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Array<AutoString> atom_label;
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int sleeptime;
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public:
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OptimizedStructure(void);
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~OptimizedStructure(void);
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void init(Array<Real> *px, const rMatrix3d &_axes, const Structure &_str, const Array<AutoString> &_atom_label, Real forcefact=1., int _dimstrain=3);
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void vect_to_str(Structure *pstr, const Array<Real> &x);
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void set_arg(const Array<Real> &x);
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Real get_val(void) const {return val;}
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void get_grad(Array<Real> *pgrad) const {*pgrad=grad;}
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};
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class SmallEpicycle: public FunctionWithGrad {
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FunctionWithGrad *pfunc;
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Array<Real> c;
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Array<Real> s;
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Array<Real> g0;
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Array<Real> df;
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Real e;
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public:
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SmallEpicycle(FunctionWithGrad *_pfunc): FunctionWithGrad(), c(), s(), g0(), df() {pfunc=_pfunc;}
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void init(const Array<Real> _c);
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void get_grad_org(Array<Real> *pg) {*pg=g0;}
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void set_arg(const Array<Real> &_s);
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Real get_val(void) const {return e;}
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void get_grad(Array<Real> *pdf) const {*pdf=df;}
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};
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#endif
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