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pair.cpp
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pair.cpp
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/* MDVibCor, a program for computing vibrational corrections for gas-phase
electron diffraction using molecular dynamics simulation data
Copyright (C) 2008-2013 Alexander Zakharov
E-mail: Alexander.V.Zakharov@gmail.com
This file is part of MDVibCor program.
MDVibCor 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 3 of the License, or
(at your option) any later version.
MDVibCor 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 MDVibCor. If not, see <http://www.gnu.org/licenses/>.
*/
#include "pair.h"
PairGroup::PairGroup(string i, string j) {
name_i = i; name_j = j;
dist_eq_av = 0; dist_ab_av = 0; dist_ra_av = 0; dist_rg_av = 0;
u_av = 0; D_av = 0; a_av = 0; k_av = 0;
dist_eq_S = 0; dist_ra_S = 0; dist_rg_S = 0;
u_S = 0; D_S = 0; a_S = 0; k_S = 0;
for (unsigned int i = 0; i < P_NO; i++) P[i] = 0;
}
string PairGroup::GetNameI() { return name_i; }
string PairGroup::GetNameJ() { return name_j; }
void PairGroup::AddRa(double v) { dist_ra_list.push_back(v); }
void PairGroup::AddRg(double v) { dist_rg_list.push_back(v); }
void PairGroup::AddEq(double v) { dist_eq_list.push_back(v); }
void PairGroup::AddAb(double v) { dist_ab_list.push_back(v); }
void PairGroup::AddU(double u) { u_list.push_back(u); }
void PairGroup::AddD(double D) { D_list.push_back(D); }
void PairGroup::AddA(double A) { a_list.push_back(A); }
void PairGroup::AddK(double K) { k_list.push_back(K); }
double PairGroup::GetRa(int i) { return dist_ra_list[i]; }
double PairGroup::GetRg(int i) { return dist_rg_list[i]; }
double PairGroup::GetEq(int i) { return dist_eq_list[i]; }
double PairGroup::GetAb(int i) { return dist_ab_list[i]; }
double PairGroup::GetU(int i) { return u_list[i]; }
double PairGroup::GetD(int i) { return D_list[i]; }
double PairGroup::GetA(int i) { return a_list[i]; }
double PairGroup::GetK(int i) { return k_list[i]; }
void PairGroup::AddEq(int i, int j) {
i_eq_list.push_back(i); j_eq_list.push_back(j);
}
int PairGroup::GetEqI(int i) { return i_eq_list[i]; }
int PairGroup::GetEqJ(int i) { return j_eq_list[i]; }
unsigned int PairGroup::GetEqSize() { return i_eq_list.size(); }
double PairGroup::GetAEq() { return dist_eq_av; }
double PairGroup::GetAAbEq() { return dist_ab_av; }
double PairGroup::GetARg() { return dist_rg_av; }
double PairGroup::GetARa() { return dist_ra_av; }
double PairGroup::GetAU() { return u_av; }
double PairGroup::GetAD() { return D_av; }
double PairGroup::GetAA() { return a_av; }
double PairGroup::GetAK() { return k_av; }
double PairGroup::GetSEq() { return dist_eq_S; }
double PairGroup::GetSRg() { return dist_rg_S; }
double PairGroup::GetSRa() { return dist_ra_S; }
double PairGroup::GetSU() { return u_S; }
double PairGroup::GetSD() { return D_S; }
double PairGroup::GetSA() { return a_S; }
double PairGroup::GetSK() { return k_S; }
void PairGroup::SetAA(double a) { a_av = a; }
void PairGroup::SetAK(double k) { k_av = k; }
void PairGroup::Average() {
for (unsigned int j = 0; j < i_eq_list.size(); j++) {
dist_ra_av += dist_ra_list[j];
dist_rg_av += dist_rg_list[j];
dist_eq_av += dist_eq_list[j];
if (dist_ab_list.size() != 0) dist_ab_av += dist_ab_list[j];
u_av += u_list[j];
D_av += D_list[j];
a_av += a_list[j];
k_av += k_list[j];
}
dist_rg_av /= i_eq_list.size();
dist_ra_av /= i_eq_list.size();
dist_eq_av /= i_eq_list.size();
if (dist_ab_list.size() != 0) dist_ab_av /= i_eq_list.size();
u_av /= i_eq_list.size();
D_av /= i_eq_list.size();
a_av /= i_eq_list.size();
k_av /= i_eq_list.size();
}
void PairGroup::Statistics() {
for (unsigned int j = 0; j < i_eq_list.size(); j++) {
dist_ra_S += pow(dist_ra_list[j]-dist_ra_av, 2);
dist_rg_S += pow(dist_rg_list[j]-dist_rg_av, 2);
dist_eq_S += pow(dist_eq_list[j]-dist_eq_av, 2);
u_S += pow(u_list[j]-u_av, 2);
D_S += pow(D_list[j]-D_av, 2);
a_S += pow(a_list[j]-a_av, 2);
k_S += pow(k_list[j]-k_av, 2);
}
if (i_eq_list.size() != 1) {
dist_rg_S = sqrt(dist_rg_S/(i_eq_list.size()-1));
dist_ra_S = sqrt(dist_ra_S/(i_eq_list.size()-1));
dist_eq_S = sqrt(dist_eq_S/(i_eq_list.size()-1));
u_S = sqrt(u_S/(i_eq_list.size()-1));
D_S = sqrt(D_S/(i_eq_list.size()-1));
a_S = sqrt(a_S/(i_eq_list.size()-1));
k_S = sqrt(k_S/(i_eq_list.size()-1));
}
else {
dist_rg_S = 0; dist_ra_S = 0; dist_eq_S = 0;
u_S = 0; D_S = 0; a_S = 0; k_S = 0;
}
}
double PairGroup::GetProb(unsigned int i) {
if (i < P_NO) return(P[i]);
else return(0);
}
void PairGroup::SetProb(unsigned int i, double new_P) {
if (i < P_NO) P[i] = new_P;
}