AVector Class Reference

#include <FreeEnergyVector.h>

List of all members.

Public Member Functions

AVector (Vector_t Type=kRegular)

AVector (double x, double y, double z)

AVector (const AVector &Vector)

Bool_t Set (double x, double y, double z)

AVector operator+ (const AVector &Vector)

AVector operator- (const AVector &Vector)

AVector operator/ (double divisor)

AVector & operator/= (double divisor)

AVector & operator *= (double scalar)

AVector operator * (double scalar)

AVector & operator= (const AVector &Vector)

AVector & operator+= (const AVector &Vector)

AVector cross (const AVector &Vector)

double dot (const AVector &Vector)

double & operator[] (int index)

double Dist ()

double DistSqr ()

double Dist (const AVector &Vector)

double DistSqr (const AVector &Vector)

void Out ()

void Output ()

AVector & Scale (AVector &SmallVec, AVector &BigVec)

AVector & Random ()

Protected Attributes

double m_x

double m_y

double m_z

Friends

void SetEqual (AVector &Vec1, const Vector &Vec2)

void SetEqual (Vector &Vec1, const AVector &Vec2)

Constructor & Destructor Documentation

AVector::AVector ( Vector_t Type = kRegular )

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 18 of file FreeEnergyVector.C.
References ASSERT, kRandom, m_x, m_y, m_z, and Random().
00018 { 00019 //------------------------------------------------ 00020 // init this vector to (0,0,0) for kRegular Type 00021 // init this vector to (x,y,z) for kRandom Type 00022 // where x, y, and z are in the range (0:1) 00023 // 00024 // Note: The assumption is made that srand() has 00025 // already been called. 00026 //------------------------------------------------ 00027 if (Type == kRegular) { 00028 m_x = 0.0; 00029 m_y = 0.0; 00030 m_z = 0.0; 00031 } 00032 else { 00033 ASSERT(Type == kRandom); 00034 Random(); 00035 } 00036 }

AVector::AVector ( double x,

double y,

double z

)

Definition at line 39 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00039 { 00040 //------------------------------------------- 00041 // init this vector to (x,y,z) 00042 //------------------------------------------- 00043 m_x = x; 00044 m_y = y; 00045 m_z = z; 00046 }

AVector::AVector ( const AVector & Vector )

Definition at line 49 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00049 { 00050 //------------------------------------------- 00051 // init this vector to Vector 00052 //------------------------------------------- 00053 m_x = Vector.m_x; 00054 m_y = Vector.m_y; 00055 m_z = Vector.m_z; 00056 }

Member Function Documentation

AVector AVector::cross ( const AVector & Vector )

Definition at line 243 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
Referenced by ARestraint::GetDihe(), and ADiheRestraint::GetGrad().
00243 { 00244 //------------------------------------------------------------------- 00245 // calculate this vector crossed with Vector (this x Vector). 00246 // see Mathematical Handbook, p.118. 00247 //------------------------------------------------------------------- 00248 AVector CrossProduct; 00249 00250 CrossProduct.m_x = (m_y * Vector.m_z) - (m_z * Vector.m_y); 00251 CrossProduct.m_y = (m_z * Vector.m_x) - (m_x * Vector.m_z); 00252 CrossProduct.m_z = (m_x * Vector.m_y) - (m_y * Vector.m_x); 00253 return(CrossProduct); 00254 }

double AVector::Dist ( const AVector & Vector )

Definition at line 221 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00221 { 00222 //------------------------------------------------------------------- 00223 // calculate distance between this point and Vector 00224 //------------------------------------------------------------------- 00225 double d1 = (m_x - Vector.m_x); 00226 double d2 = (m_y - Vector.m_y); 00227 double d3 = (m_z - Vector.m_z); 00228 return( sqrt(d1*d1 + d2*d2 + d3*d3) ); 00229 }

double AVector::Dist ( )

Definition at line 205 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
Referenced by AForcingDistRestraint::Get_dU_dLambda(), ARestraint::GetAngle(), ARestraint::GetDihe(), AForcingPosRestraint::GetDistance(), ABoundPosRestraint::GetDistance(), AFixedPosRestraint::GetDistance(), ADistRestraint::GetE(), ABoundDistRestraint::GetEnergy(), ABoundPosRestraint::GetEnergy(), ADiheRestraint::GetGrad(), AnAngleRestraint::GetGrad(), ADistRestraint::GetGrad(), ABoundDistRestraint::GetGradient(), ABoundPosRestraint::GetGradient(), ADiheRestraint::gradU(), and ADistRestraint::PrintInfo().
00205 { 00206 //------------------------------------------------------------------- 00207 // calculate distance from this point to (0, 0, 0) 00208 //------------------------------------------------------------------- 00209 return( sqrt(m_x*m_x + m_y*m_y + m_z*m_z) ); 00210 }

double AVector::DistSqr ( const AVector & Vector )

Definition at line 232 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00232 { 00233 //------------------------------------------------------------------- 00234 // calculate distance-squared between this point and Vector 00235 //------------------------------------------------------------------- 00236 double d1 = (m_x - Vector.m_x); 00237 double d2 = (m_y - Vector.m_y); 00238 double d3 = (m_z - Vector.m_z); 00239 return(d1*d1 + d2*d2 + d3*d3); 00240 }

double AVector::DistSqr ( )

Definition at line 213 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
Referenced by APosRestraint::GetE().
00213 { 00214 //------------------------------------------------------------------- 00215 // calculate distance-squared from this point to (0, 0, 0) 00216 //------------------------------------------------------------------- 00217 return(m_x*m_x + m_y*m_y + m_z*m_z); 00218 }

double AVector::dot ( const AVector & Vector )

Definition at line 257 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
Referenced by ARestraint::GetDihe(), ADiheRestraint::GetGrad(), and ADiheRestraint::gradU().
00257 { 00258 //------------------------------------------------------------------- 00259 // calculate dot product of this vector and Vector 00260 // see Mathematical Handbook, p.118. 00261 //------------------------------------------------------------------- 00262 return(m_x*Vector.m_x + m_y*Vector.m_y + m_z*Vector.m_z); 00263 }

AVector AVector::operator * ( double scalar )

Definition at line 137 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00137 { 00138 //--------------------------------------------------- 00139 // create a new vector: this one divided by divisor 00140 //--------------------------------------------------- 00141 AVector Point(m_x*scalar, m_y*scalar, m_z*scalar); 00142 return(Point); 00143 }

AVector & AVector::operator *= ( double scalar )

Definition at line 126 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00126 { 00127 //------------------------------------------------------ 00128 // multiply this vector by scalar and return a ref to it 00129 //------------------------------------------------------ 00130 m_x *= scalar; 00131 m_y *= scalar; 00132 m_z *= scalar; 00133 return(*this); 00134 }

AVector AVector::operator+ ( const AVector & Vector )

Definition at line 88 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00088 { 00089 //---------------------------------------------------------- 00090 // create a new vector: the sum of this one and passed one 00091 //---------------------------------------------------------- 00092 AVector Point(vector.m_x+m_x, vector.m_y+m_y, vector.m_z+m_z); 00093 return(Point); 00094 }

AVector & AVector::operator+= ( const AVector & Vector )

Definition at line 177 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00177 { 00178 //-------------------------------------------------- 00179 // set this vector to this one plus the passed one 00180 //-------------------------------------------------- 00181 m_x += vector.m_x; 00182 m_y += vector.m_y; 00183 m_z += vector.m_z; 00184 return(*this); 00185 }

AVector AVector::operator- ( const AVector & Vector )

Definition at line 97 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00097 { 00098 //---------------------------------------------------------- 00099 // create a new vector: this one minus the passed one 00100 //---------------------------------------------------------- 00101 AVector Point(m_x-vector.m_x, m_y-vector.m_y, m_z-vector.m_z); 00102 return(Point); 00103 }

AVector AVector::operator/ ( double divisor )

Definition at line 106 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00106 { 00107 //--------------------------------------------------- 00108 // create a new vector: this one divided by divisor 00109 //--------------------------------------------------- 00110 AVector Point(m_x/divisor, m_y/divisor, m_z/divisor); 00111 return(Point); 00112 }

AVector & AVector::operator/= ( double divisor )

Definition at line 115 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00115 { 00116 //------------------------------------------------------ 00117 // divide this vector by divisor and return a ref to it 00118 //------------------------------------------------------ 00119 m_x /= divisor; 00120 m_y /= divisor; 00121 m_z /= divisor; 00122 return(*this); 00123 }

AVector & AVector::operator= ( const AVector & Vector )

Definition at line 166 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00166 { 00167 //------------------------------------------- 00168 // set this vector to the passed one 00169 //------------------------------------------- 00170 m_x = vector.m_x; 00171 m_y = vector.m_y; 00172 m_z = vector.m_z; 00173 return(*this); 00174 }

double & AVector::operator[] ( int index )

Definition at line 188 of file FreeEnergyVector.C.
References ASSERT.
00188 { 00189 //------------------------------------------------------------------- 00190 // return one element of this vector 00191 // note: this op is used to get AND set an element 00192 // (since it returns double&) 00193 //------------------------------------------------------------------- 00194 ASSERT( (index>=0) && (index<3) ); 00195 00196 switch(index) { 00197 case 0: return(m_x); 00198 case 1: return(m_y); 00199 case 2: return(m_z); 00200 default: return(m_x); // should never get here 00201 } 00202 }

void AVector::Out ( )

Definition at line 266 of file FreeEnergyVector.C.
References iout, m_x, m_y, and m_z.
Referenced by APosRestraint::PrintInfo().
00266 { 00267 //------------------------------------------------------------------- 00268 // write it 00269 //------------------------------------------------------------------- 00270 char Str1[20], Str2[20], Str3[20]; 00271 00272 sprintf(Str1, "%8.3f", m_x); 00273 sprintf(Str2, "%8.3f", m_y); 00274 sprintf(Str3, "%8.3f", m_z); 00275 iout << "(" << Str1 << "," << Str2 << "," << Str3 << ")"; 00276 }

void AVector::Output ( )

Definition at line 279 of file FreeEnergyVector.C.
References iout, m_x, m_y, and m_z.
00279 { 00280 //------------------------------------------------------------------- 00281 // write it to standard output 00282 //------------------------------------------------------------------- 00283 char Word1[20], Word2[20], Word3[20]; 00284 00285 if ( (fabs(m_x)<99999) && (fabs(m_y)<99999) && (fabs(m_z)<99999) ) { 00286 sprintf(Word1, "%10.3f", m_x); 00287 sprintf(Word2, "%10.3f", m_y); 00288 sprintf(Word3, "%10.3f", m_z); 00289 } 00290 else { 00291 sprintf(Word1, "%10.2e", m_x); 00292 sprintf(Word2, "%10.2e", m_y); 00293 sprintf(Word3, "%10.2e", m_z); 00294 } 00295 iout << "( " << Word1 << " " << Word2 << " " << Word3 << " )"; 00296 }

AVector & AVector::Random ( )

Definition at line 59 of file FreeEnergyVector.C.
References ASSERT, m_x, m_y, and m_z.
Referenced by AVector().
00059 { 00060 //------------------------------------------------ 00061 // replace this vector with a new random vector 00062 // where x, y, and z are in the range (0:1) 00063 //------------------------------------------------ 00064 double RandMax; 00065 00066 RandMax = RAND_MAX; 00067 m_x = (double)rand() / RandMax; 00068 m_y = (double)rand() / RandMax; 00069 m_z = (double)rand() / RandMax; 00070 ASSERT(m_x <= 1.0); 00071 ASSERT(m_y <= 1.0); 00072 ASSERT(m_z <= 1.0); 00073 return(*this); 00074 }

AVector & AVector::Scale ( AVector & SmallVec,

AVector & BigVec

)

Definition at line 299 of file FreeEnergyVector.C.
References m_x, m_y, and m_z.
00299 { 00300 //------------------------------------------------------------------- 00301 // scale this vector, whose (x,y,z) are in the range (0:1), 00302 // to be in the range (SmallVec:BigVec) 00303 //------------------------------------------------------------------- 00304 m_x = SmallVec.m_x + (BigVec.m_x - SmallVec.m_x) * m_x; 00305 m_y = SmallVec.m_y + (BigVec.m_y - SmallVec.m_y) * m_y; 00306 m_z = SmallVec.m_z + (BigVec.m_z - SmallVec.m_z) * m_z; 00307 return(*this); 00308 }

Bool_t AVector::Set ( double x,

double y,

double z

)

Definition at line 77 of file FreeEnergyVector.C.
References Bool_t, m_x, m_y, and m_z.
Referenced by ADiheRestraint::GetGrad(), ADistRestraint::GetGrad(), ABoundPosRestraint::GetGradient(), and ARestraint::UpdateCOMs().
00077 { 00078 //------------------------------------------- 00079 // int this vector to (x,y,z) 00080 //------------------------------------------- 00081 m_x = x; 00082 m_y = y; 00083 m_z = z; 00084 return(kTrue); 00085 }

Friends And Related Function Documentation

void SetEqual ( Vector & Vec1,

const AVector & Vec2

) [friend]

Definition at line 156 of file FreeEnergyVector.C.
00156 { 00157 //------------------------------------------------------------------------ 00158 // used for casting AVector -> Vector 00159 //------------------------------------------------------------------------ 00160 Vec1.x = Vec2.m_x; 00161 Vec1.y = Vec2.m_y; 00162 Vec1.z = Vec2.m_z; 00163 }

void SetEqual ( AVector & Vec1,

const Vector & Vec2

) [friend]

Definition at line 146 of file FreeEnergyVector.C.
00146 { 00147 //------------------------------------------------------------------------ 00148 // used for casting Vector -> AVector 00149 //------------------------------------------------------------------------ 00150 Vec1.m_x = Vec2.x; 00151 Vec1.m_y = Vec2.y; 00152 Vec1.m_z = Vec2.z; 00153 }

Member Data Documentation

double AVector::m_x [protected]

Definition at line 17 of file FreeEnergyVector.h.
Referenced by AVector(), cross(), Dist(), DistSqr(), dot(), operator *(), operator *=(), operator+(), operator+=(), operator-(), operator/(), operator/=(), operator=(), Out(), Output(), Random(), Scale(), Set(), and SetEqual().

double AVector::m_y [protected]

Definition at line 18 of file FreeEnergyVector.h.
Referenced by AVector(), cross(), Dist(), DistSqr(), dot(), operator *(), operator *=(), operator+(), operator+=(), operator-(), operator/(), operator/=(), operator=(), Out(), Output(), Random(), Scale(), Set(), and SetEqual().

double AVector::m_z [protected]

Definition at line 19 of file FreeEnergyVector.h.
Referenced by AVector(), cross(), Dist(), DistSqr(), dot(), operator *(), operator *=(), operator+(), operator+=(), operator-(), operator/(), operator/=(), operator=(), Out(), Output(), Random(), Scale(), Set(), and SetEqual().

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

Generated on Wed Jun 19 04:08:21 2013 for NAMD by

1.3.9.1


Public Member Functions
	AVector (Vector_t Type=kRegular)
	AVector (double x, double y, double z)
	AVector (const AVector &Vector)
Bool_t	Set (double x, double y, double z)
AVector	operator+ (const AVector &Vector)
AVector	operator- (const AVector &Vector)
AVector	operator/ (double divisor)
AVector &	operator/= (double divisor)
AVector &	operator *= (double scalar)
AVector	operator * (double scalar)
AVector &	operator= (const AVector &Vector)
AVector &	operator+= (const AVector &Vector)
AVector	cross (const AVector &Vector)
double	dot (const AVector &Vector)
double &	operator[] (int index)
double	Dist ()
double	DistSqr ()
double	Dist (const AVector &Vector)
double	DistSqr (const AVector &Vector)
void	Out ()
void	Output ()
AVector &	Scale (AVector &SmallVec, AVector &BigVec)
AVector &	Random ()
Protected Attributes
double	m_x
double	m_y
double	m_z
Friends
void	SetEqual (AVector &Vec1, const Vector &Vec2)
void	SetEqual (Vector &Vec1, const AVector &Vec2)