--- trunk/OOPSE/libBASS/Globals.hpp	2003/03/21 17:42:12	378
+++ trunk/OOPSE/libBASS/Globals.hpp	2003/08/12 19:56:49	689
@@ -1,24 +1,35 @@
 #ifndef __GLOBALS_H__
 #define __GLOBALS_H__
 
+#include <iostream>
+
 #include <cstdlib>
+#include <vector>
 
 #include "BASS_interface.h"
 #include "Component.hpp"
 #include "LinkedCommand.hpp"
 #include "MakeStamps.hpp"
+#include "ZconStamp.hpp"
 
+using namespace std;
+
 class Globals{
   
 public:
   
   Globals();
   ~Globals();
+
+  void printIC( void ) { std::cerr << "initialConfig = " << initial_config << "\n"; }
   
   int newComponent( event* the_event );
   int componentAssign( event* the_event );
-  int componentStartIndex( event* the_event );
   int componentEnd( event* the_event );
+
+  int newZconstraint( event* the_event );
+  int zConstraintAssign( event* the_event );
+  int zConstraintEnd( event* the_event );
   
   int globalAssign( event* the_event );
   int globalEnd( event* the_event );
@@ -26,11 +37,17 @@ class Globals{ (public)
   char*  getForceField( void )      { return force_field; }
   int    getNComponents( void )     { return n_components; }
   double getTargetTemp( void )      { return target_temp; }
+  double getTargetPressure( void )  { return target_pressure; }
+  double getQmass( void )           { return q_mass; }
+  double getTauThermostat( void )   { return tau_thermostat; }
+  double getTauBarostat( void )     { return tau_barostat; }
   char*  getEnsemble( void )        { return ensemble; }
   double getDt( void )              { return dt; }
   double getRunTime( void )         { return run_time; }
   
-  char*  getInitialConfig( void )   { return initial_config; }
+
+  int    getNzConstraints( void )   { return n_zConstraints; }
+  char*  getInitialConfig( void )   { std::cerr << "giving away " << initial_config << "\n"; return initial_config; }
   char*  getFinalConfig( void )     { return final_config; }
   int    getNMol( void )            { return n_mol; }
   double getDensity( void )         { return density; }
@@ -42,10 +59,14 @@ class Globals{ (public)
   double getStatusTime( void )      { return status_time; }
   double getThermalTime( void )     { return thermal_time; }
   double getDielectric( void )      { return dielectric; }
-  double getRRF( void)              { return rRF; }
+  double getECR( void)              { return ecr; }
+  double getEST( void)              { return est; }
   int    getTempSet( void )         { return tempSet; }
   int    getPBC( void )             { return usePBC;}
+  int    getUseRF( void )           { return useRF;}
   char*  getMixingRule( void)       { return mixingRule;}
+  double getZconsTime(void)         { return zcons_time;}
+  double getZconsTol(void)    { return zcons_tol;}
   
   short int haveInitialConfig( void ) { return have_initial_config; }
   short int haveFinalConfig( void )   { return have_final_config; }
@@ -58,12 +79,21 @@ class Globals{ (public)
   short int haveSampleTime( void )    { return have_sample_time; }
   short int haveStatusTime( void )    { return have_status_time; }
   short int haveThermalTime( void )   { return have_thermal_time; }
-  short int haveRRF( void )           { return have_rrf; }
+  short int haveECR( void )           { return have_ecr; }
+  short int haveEST( void )           { return have_est; }
   short int haveDielectric( void )    { return have_dielectric; }
   short int haveTempSet( void )       { return have_tempSet; }
+  short int haveTargetPressure( void ){ return have_target_pressure; }
+  short int haveQmass( void )         { return have_q_mass; }
+  short int haveTauThermostat( void ) { return have_tau_thermostat;}
+  short int haveTauBarostat( void )   { return have_tau_barostat;}
+  short int haveZconstraintTime(void) { return have_zcons_time; }
+  short int haveZconstraints( void )  { return have_zConstraints;}
+  short int haveZconsTol(void) {return have_zcons_tol;}
   
   /* other accessors */
   Component** getComponents( void ) { return components; }
+  ZconStamp** getZconStamp( void ) { return zConstraints; }
   
 private:
   
@@ -77,9 +107,15 @@ class Globals{ (public)
   
   Component* current_component;
   Component** components; // the array of components
+
+  ZconStamp* current_zConstraint;
+  ZconStamp** zConstraints; // the array of zConstraints
+
   char force_field[100];
   int n_components;
+  int n_zConstraints;
   double target_temp;
+  double target_pressure;
   char ensemble[100];
   char mixingRule[100];
   double dt;
@@ -93,21 +129,29 @@ class Globals{ (public)
   double sample_time;
   double status_time;
   double thermal_time;
-  double rRF;
+  double ecr;
+  double est;
   double dielectric;
   int tempSet;
   int usePBC;
+  int useRF;
+  double q_mass;
+  double tau_thermostat;
+  double tau_barostat;
+  double zcons_time;	
+  double zcons_tol;
 
   //required arguments
   short int have_force_field, have_n_components, have_target_temp;
-  short int have_ensemble, have_dt, have_run_time;
+  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
   
   // optional arguments
   short int have_initial_config, have_final_config, have_n_mol;
   short int have_density, have_box, have_box_x, have_box_y, have_box_z;
-  short int have_sample_time, have_status_time, have_rrf, have_dielectric;
-  short int have_tempSet, have_thermal_time;
-  
+  short int have_sample_time, have_status_time, have_ecr, have_dielectric;
+  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
+  short int have_tau_thermostat, have_tau_barostat;
+  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;   
 
 };