Public Member Functions | Private Types | Private Member Functions | Private Attributes | Static Private Attributes | List of all members
PLMD::colvar::CS2BackboneDB Class Reference

Public Member Functions

unsigned kind (const string &s)
 
unsigned atom_kind (const string &s)
 
unsigned get_numXtraDists ()
 
double * CONSTAACURR (const unsigned a_kind, const unsigned at_kind)
 
double * CONSTAANEXT (const unsigned a_kind, const unsigned at_kind)
 
double * CONSTAAPREV (const unsigned a_kind, const unsigned at_kind)
 
double * CONST_BB2_PREV (const unsigned a_kind, const unsigned at_kind)
 
double * CONST_BB2_CURR (const unsigned a_kind, const unsigned at_kind)
 
double * CONST_BB2_NEXT (const unsigned a_kind, const unsigned at_kind)
 
double * CONST_SC2 (const unsigned a_kind, const unsigned at_kind, unsigned res_type)
 
double * CONST_XD (const unsigned a_kind, const unsigned at_kind)
 
double * CO_SPHERE (const unsigned a_kind, const unsigned at_kind, unsigned exp_type)
 
double * CO_RING (const unsigned a_kind, const unsigned at_kind)
 
double * CO_DA (const unsigned a_kind, const unsigned at_kind)
 
double * PARS_DA (const unsigned a_kind, const unsigned at_kind, const unsigned ang_kind)
 
void parse (const string &file, const double dscale)
 

Private Types

enum  { STD, GLY, PRO }
 
enum  {
  HA_ATOM, H_ATOM, N_ATOM, CA_ATOM,
  CB_ATOM, C_ATOM
}
 

Private Member Functions

vector< string > & split (const string &s, char delim, vector< string > &elems)
 
vector< string > split (const string &s, char delim)
 
void assign (double *f, const vector< string > &v, const double scale)
 

Private Attributes

double c_aa [aa_kind][atm_kind][20]
 
double c_aa_prev [aa_kind][atm_kind][20]
 
double c_aa_succ [aa_kind][atm_kind][20]
 
double co_bb [aa_kind][atm_kind][16]
 
double co_sc_ [aa_kind][atm_kind][20][20]
 
double co_xd [aa_kind][atm_kind][numXtraDists]
 
double co_sphere [aa_kind][atm_kind][2][8]
 
double co_ring [aa_kind][atm_kind][5]
 
double co_da [aa_kind][atm_kind][3]
 
double pars_da [aa_kind][atm_kind][3][5]
 

Static Private Attributes

static const unsigned aa_kind = 3
 
static const unsigned atm_kind = 6
 
static const unsigned numXtraDists = 27
 

Member Enumeration Documentation

◆ anonymous enum

anonymous enum
private
Enumerator
STD 
GLY 
PRO 

◆ anonymous enum

anonymous enum
private
Enumerator
HA_ATOM 
H_ATOM 
N_ATOM 
CA_ATOM 
CB_ATOM 
C_ATOM 

Member Function Documentation

◆ assign()

void PLMD::colvar::CS2BackboneDB::assign ( double *  f,
const vector< string > &  v,
const double  scale 
)
inlineprivate

◆ atom_kind()

unsigned PLMD::colvar::CS2BackboneDB::atom_kind ( const string &  s)
inline

◆ CO_DA()

double* PLMD::colvar::CS2BackboneDB::CO_DA ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ CO_RING()

double* PLMD::colvar::CS2BackboneDB::CO_RING ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ CO_SPHERE()

double* PLMD::colvar::CS2BackboneDB::CO_SPHERE ( const unsigned  a_kind,
const unsigned  at_kind,
unsigned  exp_type 
)
inline

◆ CONST_BB2_CURR()

double* PLMD::colvar::CS2BackboneDB::CONST_BB2_CURR ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ CONST_BB2_NEXT()

double* PLMD::colvar::CS2BackboneDB::CONST_BB2_NEXT ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ CONST_BB2_PREV()

double* PLMD::colvar::CS2BackboneDB::CONST_BB2_PREV ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ CONST_SC2()

double* PLMD::colvar::CS2BackboneDB::CONST_SC2 ( const unsigned  a_kind,
const unsigned  at_kind,
unsigned  res_type 
)
inline

◆ CONST_XD()

double* PLMD::colvar::CS2BackboneDB::CONST_XD ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ CONSTAACURR()

double* PLMD::colvar::CS2BackboneDB::CONSTAACURR ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ CONSTAANEXT()

double* PLMD::colvar::CS2BackboneDB::CONSTAANEXT ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ CONSTAAPREV()

double* PLMD::colvar::CS2BackboneDB::CONSTAAPREV ( const unsigned  a_kind,
const unsigned  at_kind 
)
inline

◆ get_numXtraDists()

unsigned PLMD::colvar::CS2BackboneDB::get_numXtraDists ( )
inline

◆ kind()

unsigned PLMD::colvar::CS2BackboneDB::kind ( const string &  s)
inline

◆ PARS_DA()

double* PLMD::colvar::CS2BackboneDB::PARS_DA ( const unsigned  a_kind,
const unsigned  at_kind,
const unsigned  ang_kind 
)
inline

◆ parse()

void PLMD::colvar::CS2BackboneDB::parse ( const string &  file,
const double  dscale 
)
inline

◆ split() [1/2]

vector<string>& PLMD::colvar::CS2BackboneDB::split ( const string &  s,
char  delim,
vector< string > &  elems 
)
inlineprivate

◆ split() [2/2]

vector<string> PLMD::colvar::CS2BackboneDB::split ( const string &  s,
char  delim 
)
inlineprivate

Member Data Documentation

◆ aa_kind

const unsigned PLMD::colvar::CS2BackboneDB::aa_kind = 3
staticprivate

◆ atm_kind

const unsigned PLMD::colvar::CS2BackboneDB::atm_kind = 6
staticprivate

◆ c_aa

double PLMD::colvar::CS2BackboneDB::c_aa[aa_kind][atm_kind][20]
private

◆ c_aa_prev

double PLMD::colvar::CS2BackboneDB::c_aa_prev[aa_kind][atm_kind][20]
private

◆ c_aa_succ

double PLMD::colvar::CS2BackboneDB::c_aa_succ[aa_kind][atm_kind][20]
private

◆ co_bb

double PLMD::colvar::CS2BackboneDB::co_bb[aa_kind][atm_kind][16]
private

◆ co_da

double PLMD::colvar::CS2BackboneDB::co_da[aa_kind][atm_kind][3]
private

◆ co_ring

double PLMD::colvar::CS2BackboneDB::co_ring[aa_kind][atm_kind][5]
private

◆ co_sc_

double PLMD::colvar::CS2BackboneDB::co_sc_[aa_kind][atm_kind][20][20]
private

◆ co_sphere

double PLMD::colvar::CS2BackboneDB::co_sphere[aa_kind][atm_kind][2][8]
private

◆ co_xd

double PLMD::colvar::CS2BackboneDB::co_xd[aa_kind][atm_kind][numXtraDists]
private

◆ numXtraDists

const unsigned PLMD::colvar::CS2BackboneDB::numXtraDists = 27
staticprivate

◆ pars_da

double PLMD::colvar::CS2BackboneDB::pars_da[aa_kind][atm_kind][3][5]
private
The documentation for this class was generated from the following file:
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