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ATC version 2.0, date: Aug21

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10638 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
2013-08-21 23:06:07 +00:00
parent 0f69054d68
commit d77ab2f96a
161 changed files with 3811 additions and 2548 deletions
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23
lib/atc/ChargeRegulator.h
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@ -1,14 +1,12 @@
#ifndef CHARGE_REGULATOR_H
#define CHARGE_REGULATOR_H
// ATC headers
#include "AtomicRegulator.h"
//class PoissonSolver;
#include "PoissonSolver.h"
// other headers
#include <map>
#include <utility>
#include <string>
#include <vector>
namespace ATC {
@ -47,7 +45,7 @@ namespace ATC {
ChargeRegulatorType method;
double value;
int groupBit;
string groupTag;
std::string groupTag;
double depth;
double permittivity;
ChargedSurfaceType surfaceType;
@ -79,8 +77,8 @@ namespace ATC {
/** registry charge regulators */
map<string,ChargeRegulatorMethod *> regulators_;
map<string,ChargeRegulatorParameters> parameters_;
std::map<std::string,ChargeRegulatorMethod *> regulators_;
std::map<std::string,ChargeRegulatorParameters> parameters_;
private:
ChargeRegulator(); // DO NOT define this
@ -116,7 +114,7 @@ namespace ATC {
/** poisson solver */
PoissonSolver * poissonSolver_;
/** (subset) of Green's functions */
vector<SparseVector<double> > greensFunctions_;
std::vector<SparseVector<double> > greensFunctions_;
/** cutoff radius */
double rC_,rCsq_;
/** conversion constants */
@ -159,6 +157,9 @@ namespace ATC {
/** destructor */
~ChargeRegulatorMethodFeedback(){};
/** instantiate all needed data */
virtual void construct_transfers();
/** initialize */
virtual void initialize(void);
@ -242,7 +243,7 @@ namespace ATC {
class ChargeRegulatorMethodEffectiveCharge : public ChargeRegulatorMethod {
typedef map<int,pair<DENS_VEC,double> > NODE_TO_XF_MAP;
typedef std::map<int,std::pair<DENS_VEC,double> > NODE_TO_XF_MAP;
public:
@ -265,7 +266,7 @@ namespace ATC {
// member data
double chargeDensity_;
map<int,double> nodalChargePotential_;
std::map<int,double> nodalChargePotential_;
NODE_TO_XF_MAP nodeXFMap_;