#include <NamdState.h>

Public Member Functions
	NamdState (void)

	~NamdState ()

int	configFileInit (char *)

int	configListInit (ConfigList *)

int	loadStructure (const char , const char , int)

int	status ()

void	useController (Controller *controllerPtr)

void	runController (void)

const Controller &	getController () const

Friends
class	Namd

class	Node

class	Controller

class	ScriptTcl

Detailed Description

Definition at line 22 of file NamdState.h.

Constructor & Destructor Documentation

NamdState::NamdState ( void )

Definition at line 35 of file NamdState.C.

 {
     configList = NULL;
     simParameters = NULL;
     parameters = NULL;
     molecule = NULL;
     pdb = NULL;
 }

NamdState::~NamdState ( )

inline

Definition at line 43 of file NamdState.h.

43 {}

Member Function Documentation

int NamdState::configFileInit ( char * )

int NamdState::configListInit ( ConfigList * cfgList )

Definition at line 124 of file NamdState.C.

References DebugM, SimParameters::genCompressedPsf, SimParameters::lattice, loadStructure(), NAMD_die(), ConfigList::okay(), RIGID_ALL, RIGID_NONE, and SimParameters::rigidBonds.

                                                  {
   configList = cfgList;
   if (!configList->okay()) {
     NAMD_die("Simulation config file is incomplete or contains errors.");
   }
   DebugM(1,"NamdState::configFileInit configList okay\n");
 
   char *currentdir = 0;
   simParameters =  new SimParameters(configList,currentdir);
   fflush(stdout);
   lattice = simParameters->lattice;
 
  //Check features that are not supported in the memory optimized 
  //version.  --Chao Mei
 #ifdef MEM_OPT_VERSION
   checkMemOptCompatibility();
 #endif
 
   //Check rigidBonds type when generating the compressed psf files.
   if(simParameters->genCompressedPsf) {
       if(simParameters->rigidBonds == RIGID_NONE){
           //default to RIGID_ALL
           simParameters->rigidBonds = RIGID_ALL;
       }
   }
 
   return loadStructure(0,0,0);
 }

const Controller& NamdState::getController ( ) const

inline

Definition at line 51 of file NamdState.h.

                                             {
         return (*controller);
     }

int NamdState::loadStructure	(	const char *	molFilename,
		const char *	pdbFilename,
		int	reload
	)

Definition at line 153 of file NamdState.C.

Referenced by configListInit(), and Node::reloadStructure().

                                                                                          {
 
   StringList *molInfoFilename;
   // If it's AMBER force field, read the AMBER style files;
   // if it's GROMACS, read the GROMACS files;
   // Otherwise read the CHARMM style files
 
   if (simParameters->amberOn) {
     if (simParameters->oldParmReader) {
       iout << iWARN << "You are using the old AMBER parm/parm7 reader, which does not support CMAP in ff19SB and will silently skip it.\n" << endi;
       if ( reload ) NAMD_die("Molecular structure reloading not supported for Amber input files.\n");
       StringList *parmFilename = configList->find("parmfile");
       molInfoFilename = parmFilename;
       StringList *coorFilename = configList->find("ambercoor");
       // "amber" is a temporary data structure, which records all
       // the data from the parm file. After copying them into
       // molecule, parameter and pdb structures, it will be deleted.
       Ambertoppar *amber;
       amber = new Ambertoppar;
       if (amber->readparm(parmFilename->data))
       { parameters = new Parameters(amber, simParameters->vdwscale14);
         molecule = new Molecule(simParameters, parameters, amber);
         if (coorFilename != NULL)
           pdb = new PDB(coorFilename->data,amber);
         delete amber;
       }
       else
         NAMD_die("Failed to read AMBER parm file!");
       parameters->print_param_summary();
     } else {
       if ( reload ) NAMD_die("Molecular structure reloading not supported for Amber input files.\n");
       StringList *parmFilename = configList->find("parmfile");
       molInfoFilename = parmFilename;
       StringList *coorFilename = configList->find("ambercoor");
       AmberParm7Reader::Ambertoppar amber = AmberParm7Reader::readparm(parmFilename->data);
       if (amber.HasData) {
         parameters = new Parameters(&amber, simParameters->vdwscale14);
         molecule = new Molecule(simParameters, parameters, &amber);
         if (coorFilename != NULL)
           pdb = new PDB(coorFilename->data,&amber);
       } else {
         NAMD_die("Failed to read AMBER parm file!");
       }
       parameters->print_param_summary();
     }
   }
   else if (simParameters->gromacsOn) {
     if ( reload ) NAMD_die("Molecular structure reloading not supported for Gromacs input files.\n");
     StringList *topFilename = configList->find("grotopfile");
     molInfoFilename = topFilename;
     StringList *coorFilename = configList->find("grocoorfile");
     // "gromacsFile" is a temporary data structure, which records all
     // the data from the topology file. After copying it into the
     // molecule and parameter and pdb, it will be deleted.
     GromacsTopFile *gromacsFile;
     gromacsFile = new GromacsTopFile(topFilename->data);
     parameters = new Parameters(gromacsFile,simParameters->minimizeCGOn);
     if (coorFilename != NULL)
       pdb = new PDB(coorFilename->data,gromacsFile);
 
     molecule = new Molecule(simParameters, parameters, gromacsFile);
     // XXX does Molecule(needAll,these,arguments)?
 
     delete gromacsFile; // XXX unimplemented
 
     // XXX add error handling when the file doesn't exist
     // XXX make sure the right things happen when the parameters are
     // not even specified.
     // NAMD_die("Failed to read AMBER parm file!");
     parameters->print_param_summary();
   }
   else if (simParameters->usePluginIO){
 #ifdef MEM_OPT_VERSION          
         NAMD_die("Using plugin IO is not supported in memory optimized version!");
 #else    
     if ( pdbFilename ) {
       NAMD_bug("NamdState::loadStructure pdbFilename non-null with usePluginIO\n");
     }
 
     PluginIOMgr *pIOMgr = new PluginIOMgr();
     
     iout << iWARN << "Plugin-based I/O is still in development and may still have bugs\n" << endi;
 
     molfile_plugin_t *pIOHandle = pIOMgr->getPlugin();
     if (pIOHandle == NULL) {
         NAMD_die("ERROR: Failed to match requested plugin type");
     }
     if ( pIOHandle->open_file_read == NULL )
        NAMD_die("ERROR: Selected plugin type cannot open files"); 
     if ( pIOHandle->read_structure == NULL )
        NAMD_die("ERROR: Selected plugin type cannot read structures"); 
     if ( pIOHandle->read_next_timestep == NULL )
        NAMD_die("ERROR: Selected plugin type cannot read coordinates"); 
 
     StringList *moleculeFilename = configList->find("structure");
     molInfoFilename = moleculeFilename;
     if ( ! molFilename ) molFilename = moleculeFilename->data;
   if ( ! reload ) {
     StringList *parameterFilename = configList->find("parameters");
     //****** BEGIN CHARMM/XPLOR type changes
     // For AMBER use different constructor based on parm_struct!!!  -JCP
     parameters = new Parameters(simParameters, parameterFilename);
     parameters->print_param_summary();
   }
 
     int numAtoms = 0;
     //TODO: not sure about the name field in the handler
     void *plgFile = pIOHandle->open_file_read(molFilename, 
                                               pIOHandle->name, &numAtoms);
     if(plgFile ==  NULL) {
         NAMD_die("ERROR: Opening structure file failed!");
     }
 
     double fileReadTime = CmiWallTimer();
     molecule = new Molecule(simParameters, parameters, pIOHandle, plgFile, numAtoms);
     iout << iINFO << "TIME FOR LOAD MOLECULE STRUCTURE INFORMATION: " << CmiWallTimer() - fileReadTime << "\n" << endi;
 
     /* If we are only generating compressed molecule information, the PDB object is not needed */
     if(!simParameters->genCompressedPsf) {        
         fileReadTime = CmiWallTimer();
         //get the occupancy data from the Molecule object and then free it
         //as it is stored in the Molecule object.
         pdb = new PDB(pIOHandle, plgFile, molecule->numAtoms, molecule->getOccupancyData(), molecule->getBFactorData());
         molecule->freeOccupancyData();
         molecule->freeBFactorData();
         iout << iINFO << "TIME FOR LOADING ATOMS' COORDINATES INFORMATION: " << CmiWallTimer() - fileReadTime << "\n" << endi;
     }
 
     pIOHandle->close_file_read(plgFile);
     delete pIOMgr;
 #endif    
   }
   else
   { 
     StringList *moleculeFilename = configList->find("structure");
     molInfoFilename = moleculeFilename; 
     if ( ! molFilename ) molFilename = moleculeFilename->data;
   if ( ! reload ) {
     StringList *parameterFilename = configList->find("parameters");
     //****** BEGIN CHARMM/XPLOR type changes
     // For AMBER use different constructor based on parm_struct!!!  -JCP
     parameters = new Parameters(simParameters, parameterFilename);
     //****** END CHARMM/XPLOR type changes    
 
     parameters->print_param_summary();
   }
 
     double fileReadTime = CmiWallTimer();
     molecule = new Molecule(simParameters, parameters, (char*)molFilename, configList);
     iout << iINFO << "TIME FOR READING PSF FILE: " << CmiWallTimer() - fileReadTime << "\n" << endi;
 }
 
   fflush(stdout);
 
 #ifdef MEM_OPT_VERSION
   //upon knowing the number of atoms, it's good time to estimate the number of
   //input/output processors if their value is not set
   if(simParameters->numinputprocs==0){
     int numatoms = molecule->numAtoms;
     long estval = (sizeof(InputAtom)+2*sizeof(int)+1)*((long)(numatoms));
     int numprocs = estval>>26; //considering every input proc consumes about 64M.
     if(numprocs==0){
         numprocs=1;
     }else if(numprocs>CkNumPes()){
         numprocs=CkNumPes();
     }
     simParameters->numinputprocs=numprocs;
   }
   if(simParameters->numoutputprocs==0){
     int numatoms = molecule->numAtoms;
     long estval = (sizeof(Vector)*2)*((long)(numatoms));
     int numprocs = estval>>26; //considering every input proc consumes about 64M.
     if(numprocs==0){
       numprocs=1;
     }else if(numprocs>CkNumPes()){
       numprocs=CkNumPes();
     }
     simParameters->numoutputprocs=numprocs;    
   }
   //check the number of output procs that simultaneously write to a file
   if(simParameters->numoutputwrts > simParameters->numoutputprocs) {
       simParameters->numoutputwrts = simParameters->numoutputprocs;
   }
 
   if (simParameters->fixedAtomsOn){
       double fileReadTime = CmiWallTimer();
       molecule->load_fixed_atoms(configList->find("fixedAtomListFile"));
       iout << iINFO << "TIME FOR READING FIXED ATOMS FILE: " << CmiWallTimer() - fileReadTime << "\n" << endi;
   }
 
   if (simParameters->constraintsOn){
       double fileReadTime = CmiWallTimer();
       molecule->load_constrained_atoms(configList->find("consAtomListFile"));
       iout << iINFO << "TIME FOR READING CONSTRAINED ATOMS FILE: " << CmiWallTimer() - fileReadTime << "\n" << endi;
   }
 #else
   if (simParameters->extraBondsOn) {        
     //The extra bonds building will be executed in read_compressed_psf in
     //the memory optimized version, so avoid calling this function in the 
     //memory optimized run.
     if(!simParameters->useCompressedPsf)
       molecule->build_extra_bonds(parameters, configList->find("extraBondsFile"));         
   }
   if(simParameters->genCompressedPsf) {
       double fileReadTime = CmiWallTimer();
       compress_molecule_info(molecule, molInfoFilename->data, parameters, simParameters, configList);
       iout << "Finished compressing molecule information, which takes " << CmiWallTimer()-fileReadTime <<"(s)\n"<<endi;
       BackEnd::exit();
   }
 
   //If using plugin-based IO, the PDB object is already created!
   StringList *coordinateFilename = NULL;
   if(!simParameters->usePluginIO) {
       //In the memory opt version, the coordinates of atoms
       //are read during startup in parallel with a bincoordinates input
       //-Chao Mei
       double fileReadTime = CmiWallTimer();
       if ( pdbFilename ) {
         iout << iINFO << "Reading pdb file " << pdbFilename << "\n" << endi;
         pdb = new PDB(pdbFilename);
       } else {
         coordinateFilename = configList->find("coordinates");    
         if (coordinateFilename != NULL) {
           iout << iINFO << "Reading pdb file " << coordinateFilename->data << "\n" << endi;
           pdb = new PDB(coordinateFilename->data);
         }
       }
       if (pdb->num_atoms() != molecule->numAtoms) {
         NAMD_die("Number of pdb and psf atoms are not the same!");
       }
       iout << iINFO << "TIME FOR READING PDB FILE: " << CmiWallTimer() - fileReadTime << "\n" << endi;
       iout << iINFO << "\n" << endi;
   }
 
         //  If constraints are active, build the parameters necessary
         if (simParameters->constraintsOn)
         {
            StringList *consRefFile = configList->find("consref");
            StringList *consKFile = configList->find("conskfile");
 
           if (coordinateFilename != NULL) {
            if(strcasecmp(coordinateFilename->data, consRefFile->data)==0)
                 consRefFile = NULL;
            if(strcasecmp(coordinateFilename->data, consKFile->data)==0)
                 consKFile = NULL;
           }
 
            molecule->build_constraint_params(consRefFile, consKFile,
                                              configList->find("conskcol"),
                                              pdb,
                                              NULL);
         }
 #endif
         //CkPrintf ("DEBUG--check if StirOn to build stir params..\n");
 
         if (simParameters->stirOn)
         {       
         //CkPrintf ("DEBUG--now to build stir params..\n");
           
            molecule->build_stirred_atoms(configList->find("stirFilename"),
                                        configList->find("stirredAtomsCol"),
                                        pdb,
                                        NULL);
         }
 
 
 #ifndef MEM_OPT_VERSION
         if (simParameters->fixedAtomsOn)
         {
            molecule->build_fixed_atoms(configList->find("fixedatomsfile"),
                                         configList->find("fixedatomscol"),
                                         pdb,
                                         NULL);
         }
 #endif
         
         /* BEGIN gf */
         if (simParameters->mgridforceOn)
         {
             molecule->build_gridforce_params(configList->find("gridforcefile"),
                                              configList->find("gridforcecol"),
                                              configList->find("gridforcechargecol"),
                                              configList->find("gridforcepotfile"),
                                              pdb,
                                              NULL);
         }
         /* END gf */
 
         // If constant forces are active, read the forces necessary
         if (simParameters->consForceOn) {
     char *filename = NULL;
     if (configList->find("consforcefile"))
       filename = configList->find("consforcefile")->data;
     molecule->build_constant_forces(filename);
   }
 
         if (simParameters->excludeFromPressure) {
            molecule->build_exPressure_atoms(
              configList->find("excludeFromPressureFile"),
              configList->find("excludeFromPressureCol"),
              pdb, NULL);
         }
 
         // If moving drag is active, build the parameters necessary
         if (simParameters->movDragOn) {
           molecule->build_movdrag_params(configList->find("movDragFile"),
                                          configList->find("movDragCol"),
                                          configList->find("movDragVelFile"),
                                          pdb,
                                          NULL);
         }
 
         // If rotating drag is active, build the parameters necessary
         if (simParameters->rotDragOn) {
           molecule->build_rotdrag_params(configList->find("rotDragFile"),
                                          configList->find("rotDragCol"),
                                          configList->find("rotDragAxisFile"),
                                          configList->find("rotDragPivotFile"),
                                          configList->find("rotDragVelFile"),
                                          configList->find("rotDragVelCol"),
                                          pdb,
                                          NULL);
         }
 
         // If "constant" torque is active, build the parameters necessary
         if (simParameters->consTorqueOn) {
           molecule->build_constorque_params(configList->find("consTorqueFile"),
                                        configList->find("consTorqueCol"),
                                        configList->find("consTorqueAxisFile"),
                                        configList->find("consTorquePivotFile"),
                                        configList->find("consTorqueValFile"),
                                        configList->find("consTorqueValCol"),
                                        pdb,
                                        NULL);
         }
 
 #ifndef MEM_OPT_VERSION
         //  If langevin dynamics or temperature coupling are active, build 
         //  the parameters necessary
         if (simParameters->langevinOn)
         {
           if (simParameters->langevinDamping == 0.0) {
             molecule->build_langevin_params(configList->find("langevinfile"),
                                             configList->find("langevincol"),
                                             pdb,
                                             NULL);
           } else {
             molecule->build_langevin_params(simParameters->langevinDamping,
                                             simParameters->drudeDamping,
                                             simParameters->langevinHydrogen);
           }
         }
         else if (simParameters->tCoupleOn)
         {
            //  Temperature coupling uses the same parameters, but with different
            //  names . . .
            molecule->build_langevin_params(configList->find("tcouplefile"),
                                             configList->find("tcouplecol"),
                                             pdb,
                                             NULL);
   }
 
   // Modifications for alchemical fep
   // identify the mutant atoms for fep simulation
   if (simParameters->alchOn) {
     molecule->build_fep_flags(configList->find("alchfile"),
         configList->find("alchcol"), pdb, NULL, "alch" );
     molecule->delete_alch_bonded();
     if (simParameters->sdScaling) {
       if (configList->find("unperturbedBondFile") == NULL) {
         NAMD_die("Input file for Shobana's bond terms is required with sdScaling on");
       }
       molecule->build_alch_unpert_bond_lists(configList->find("unperturbedBondFile")->data);
     }
   }
 //fepe
 
   if (simParameters->lesOn) {
     if (simParameters->alchOn) NAMD_bug("FEP/TI and LES are incompatible!");
     molecule->build_fep_flags(configList->find("lesfile"),
         configList->find("lescol"), pdb, NULL, "les");
   }
   if (simParameters->soluteScalingOn) {
     molecule->build_ss_flags(configList->find("soluteScalingFile"),
         configList->find("soluteScalingCol"), pdb, NULL);
   }
   if (simParameters->pairInteractionOn) {
     molecule->build_fep_flags(configList->find("pairInteractionFile"),
         configList->find("pairInteractionCol"), pdb, NULL, "pairInteraction");
   }      
   if (simParameters->pressureProfileAtomTypes > 1) {
     molecule->build_fep_flags(configList->find("pressureProfileAtomTypesFile"),
         configList->find("pressureProfileAtomTypesCol"), pdb, NULL,
         "pressureProfileAtomTypes");
   }
 
         #ifdef OPENATOM_VERSION
         if (simParameters->openatomOn) {
           molecules->build_qmmm_flags(configList->find("openatomPdbFile",
                 configList->find("openatomPdbCol"), pdb, NULL, "openatomPdb")
         }
         #endif // OPENATOM_VERSION
 
         if (simParameters->qmForcesOn){
             
 #ifdef MEM_OPT_VERSION
             NAMD_die("QM forces are not supported in memory-optimized builds.");
 #endif
             
 #if defined(NAMD_CUDA) || defined(NAMD_HIP)
            NAMD_die("QM forces are not compatible with CUDA at this time");
 #endif
             
             molecule->set_qm_replaceAll(simParameters->qmReplaceAll);
             
             if (simParameters->qmParamPDBDefined)
                 molecule->prepare_qm(simParameters->qmParamPDB,
                                           parameters, configList);
             else if (pdbFilename)
                 molecule->prepare_qm(pdbFilename,
                                           parameters, configList);
             else
                 molecule->prepare_qm(configList->find("coordinates")->data,
                                           parameters, configList);
             
         }
         
         
         if (simParameters->LJcorrection) {
           molecule->compute_LJcorrection();
         }
 #endif
 
         // JLai checks to see if Go Forces are turned on
         if (simParameters->goForcesOn) {
 #ifdef MEM_OPT_VERSION
           NAMD_die("Go forces are not supported in memory-optimized builds.");
 #else
           StringList *moleculeFilename = configList->find("structure");
           StringList *parameterFilename = configList->find("parameters");
           StringList *goFilename = configList->find("goParameters");
           StringList *goStructureFilename = configList->find("goCoordinates");
           
           // Added by JLai -- 1.10.12 -- Code to build the Go parameters (from within the Go molecule instead of the parameters object)
           molecule->build_go_params(goFilename);
           // Added by JLai -- 6.3.11 -- flag to switch between the different goMethodologies
           int goMethod = simParameters->goMethod;
           if (goMethod == 1) { // should probably replace with switch statement
             iout << iINFO << "Using Go method matrix\n" << endi;
             molecule->build_go_sigmas(goStructureFilename, NULL);
           } else if (goMethod == 2) {
             iout << iINFO << "Using Go method jump table\n" << endi;
             molecule->build_go_sigmas2(goStructureFilename, NULL);
           } else if (goMethod == 3) {
             iout << iINFO << "Using Go method lowmem\n" << endi;
             molecule->build_go_arrays(goStructureFilename, NULL);
           } else {
             NAMD_die("Failed to read goMethod variable in NamdState.C");
           }
 #endif
         }
         // End of Go code -- JLai
 
 #ifndef MEM_OPT_VERSION
         iout << iINFO << "****************************\n";
         iout << iINFO << "STRUCTURE SUMMARY:\n";
         iout << iINFO << molecule->numAtoms << " ATOMS\n";
         iout << iINFO << molecule->numBonds << " BONDS\n";
         iout << iINFO << molecule->numAngles << " ANGLES\n";
         iout << iINFO << molecule->numDihedrals << " DIHEDRALS\n";
         iout << iINFO << molecule->numImpropers << " IMPROPERS\n";
         iout << iINFO << molecule->numCrossterms << " CROSSTERMS\n";
         iout << iINFO << molecule->numExclusions << " EXCLUSIONS\n";
 
         //****** BEGIN CHARMM/XPLOR type changes
         if ((molecule->numMultipleDihedrals) && (simParameters->paraTypeXplorOn))
         {
                 iout << iINFO << molecule->numMultipleDihedrals 
              << " DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE)\n";
         }
         if ((molecule->numMultipleDihedrals) && (simParameters->paraTypeCharmmOn))
         {
                 iout << iINFO << molecule->numMultipleDihedrals 
          << " DIHEDRALS WITH MULTIPLE PERIODICITY IGNORED (BASED ON PSF FILE) \n";
                 iout << iINFO  
          << " CHARMM MULTIPLICITIES BASED ON PARAMETER FILE INFO! \n";
         }
         //****** END CHARMM/XPLOR type changes
 
         if (molecule->numMultipleImpropers)
         {
                 iout << iINFO << molecule->numMultipleImpropers 
                          << " IMPROPERS WITH MULTIPLE PERIODICITY\n";
         }
         
         if (simParameters->constraintsOn)
         {
            iout << iINFO << molecule->numConstraints << " CONSTRAINTS\n";
         }
 
         if (simParameters->consForceOn)
           iout << iINFO << molecule->numConsForce << " CONSTANT FORCES\n";
 
         if (simParameters->stirOn)
           iout << iINFO << molecule->numStirredAtoms << " STIRRED ATOMS\n";
 
         if (simParameters->fixedAtomsOn)
         {
            iout << iINFO << molecule->numFixedAtoms << " FIXED ATOMS\n";
         }
 
         if (simParameters->rigidBonds)
         {
            iout << iINFO << molecule->numRigidBonds << " RIGID BONDS\n";
         }
 
         if (simParameters->fixedAtomsOn && simParameters->rigidBonds)
         {
            iout << iINFO << molecule->numFixedRigidBonds <<
                         " RIGID BONDS BETWEEN FIXED ATOMS\n";
         }
         
         /* BEGIN gf */
         if (simParameters->mgridforceOn)
         {
             int i;
             iout << iINFO << molecule->numGridforceGrids 
                  << " GRIDS ACTIVE\n";
         }
         /* END gf */
 
 //Modifications for alchemical fep
         if (simParameters->alchOn) {
           iout << iINFO << "ALCH: " 
                << molecule->numFepInitial <<
                " ATOMS TO DISAPPEAR IN FINAL STATE\n";
            iout << iINFO << "ALCH: " 
                <<  molecule->numFepFinal <<
                " ATOMS TO APPEAR IN FINAL STATE\n";
            if (molecule->suspiciousAlchBonds) {
              iout << iWARN << "ALCH: SUSPICIOUS BONDS BETWEEN INITIAL AND " <<
              "FINAL GROUPS WERE FOUND" << "\n" << endi;
            }
            if (molecule->alchDroppedAngles) {
              iout << iINFO << "ALCH: " 
                  << molecule->alchDroppedAngles <<
                  " ANGLES LINKING INITIAL AND FINAL ATOMS DELETED\n";
            }
            if (molecule->alchDroppedDihedrals) {
              iout << iINFO << "ALCH: "
                  << molecule->alchDroppedDihedrals <<
                  " DIHEDRALS LINKING INITIAL AND FINAL ATOMS DELETED\n";
            }
            if (molecule->alchDroppedImpropers) {
              iout << iINFO << "ALCH: "
                  << molecule->alchDroppedImpropers <<
                  " IMPROPERS LINKING INITIAL AND FINAL ATOMS DELETED\n";
            }
         }
 //fepe
 
         if (simParameters->lesOn) {
            iout << iINFO << molecule->numFepInitial <<
                " LOCALLY ENHANCED ATOMS ENABLED\n";
         }
 
         if (simParameters->soluteScalingOn) {
            iout << iINFO << " SOLUTE SCALING ENABLED\n";
         }
        
         if (simParameters->pairInteractionOn) {
            iout << iINFO << "PAIR INTERACTION GROUP 1 CONTAINS "
                 <<  molecule->numFepInitial << " ATOMS\n";
            if (!simParameters->pairInteractionSelf) {
              iout << iINFO << "PAIR INTERACTION GROUP 2 CONTAINS "
                   <<  molecule->numFepFinal << " ATOMS\n";
            }
         }
            
 #if 1
         if (molecule->numLonepairs != 0) {
           iout << iINFO << molecule->numLonepairs << " LONE PAIRS\n";
         }
         if (molecule->numDrudeAtoms != 0) {
           iout << iINFO << molecule->numDrudeAtoms << " DRUDE ATOMS\n";
         }
         iout << iINFO << molecule->num_deg_freedom(1)
              << " DEGREES OF FREEDOM\n";
         if (simParameters->drudeOn) {
           int g_bond = 3 * molecule->numDrudeAtoms;
           int g_com = molecule->num_deg_freedom(1) - g_bond;
           iout << iINFO << g_com << " DRUDE COM DEGREES OF FREEDOM\n";
           iout << iINFO << g_bond << " DRUDE BOND DEGREES OF FREEDOM\n";
         }
 #endif
 #if 0
         {
           // Copied from Controller::printEnergies()
           int64 numAtoms = molecule->numAtoms;
           int64 numDegFreedom = 3 * numAtoms;
     int numLonepairs = molecule->numLonepairs;
           int numFixedAtoms = molecule->numFixedAtoms;
           if ( numFixedAtoms ) numDegFreedom -= 3 * numFixedAtoms;
           if ( ! ( numFixedAtoms || molecule->numConstraints
                 || simParameters->comMove || simParameters->langevinOn ) ) {
             numDegFreedom -= 3;
           }
     if (numLonepairs) numDegFreedom -= 3 * numLonepairs;
           int numRigidBonds = molecule->numRigidBonds;
           int numFixedRigidBonds = molecule->numFixedRigidBonds;
     // numLonepairs is subtracted here because all lonepairs have a rigid bond
     // to oxygen, but all of the LP degrees of freedom are dealt with above
     numDegFreedom -= ( numRigidBonds - numFixedRigidBonds - numLonepairs);
           iout << iINFO << numDegFreedom << " DEGREES OF FREEDOM\n";
         }
 #endif
 
         iout << iINFO << molecule->numHydrogenGroups << " HYDROGEN GROUPS\n";
         iout << iINFO << molecule->maxHydrogenGroupSize
                 << " ATOMS IN LARGEST HYDROGEN GROUP\n";
         iout << iINFO << molecule->numMigrationGroups << " MIGRATION GROUPS\n";
         iout << iINFO << molecule->maxMigrationGroupSize
                 << " ATOMS IN LARGEST MIGRATION GROUP\n";
         if (simParameters->fixedAtomsOn)
         {
            iout << iINFO << molecule->numFixedGroups <<
                         " HYDROGEN GROUPS WITH ALL ATOMS FIXED\n";
         }
 
         {
           BigReal totalMass = 0;
           BigReal totalCharge = 0;
           int i;
           for ( i = 0; i < molecule->numAtoms; ++i ) {
             totalMass += molecule->atommass(i);
             totalCharge += molecule->atomcharge(i);
           }
           iout << iINFO << "TOTAL MASS = " << totalMass << " amu\n"; 
           iout << iINFO << "TOTAL CHARGE = " << totalCharge << " e\n"; 
 
           BigReal volume = lattice.volume();
           if ( volume ) {
             iout << iINFO << "MASS DENSITY = "
               << ((totalMass/volume) / 0.6022) << " g/cm^3\n";
             iout << iINFO << "ATOM DENSITY = "
               << (molecule->numAtoms/volume) << " atoms/A^3\n";
           }
         }
 
         iout << iINFO << "*****************************\n";
         iout << endi;
         fflush(stdout);
 
   StringList *binCoordinateFilename = configList->find("bincoordinates");
   if ( binCoordinateFilename && ! reload ) {
     read_binary_coors(binCoordinateFilename->data, pdb);
   }
 
   DebugM(4, "::configFileInit() - printing Molecule Information\n");
 
   molecule->print_atoms(parameters);
   molecule->print_bonds(parameters);
   molecule->print_exclusions();
   fflush(stdout);
 #endif
 
   DebugM(4, "::configFileInit() - done printing Molecule Information\n");
   DebugM(1, "::configFileInit() - done\n");
 
   return(0);
 }

void NamdState::runController ( void )

Definition at line 80 of file NamdState.C.

References Controller::run().

Referenced by Node::run().

 {
   controller->run();
 }

int NamdState::status ( )

Definition at line 45 of file NamdState.C.

References DebugM.

 {
     int ret=0;
     if (configList != NULL) {
       DebugM(1, "Config List exists\n");
     } else ret++;
 
     if (simParameters != NULL) {
       DebugM(1, "SimParameters exists\n");
     }
     else ret++;
 
     if (parameters != NULL) {
       DebugM(1,"Parameters exists\n");
     }
     else ret++;
 
     if (molecule != NULL) {
       DebugM(1, "Molecule exists\n");
     }
     else ret++;
 
     if (pdb != NULL) {
       DebugM(1,"PDB exists \n");
     }
     else ret++;
     
     return(ret);
 }

void NamdState::useController ( Controller * controllerPtr )

Definition at line 75 of file NamdState.C.

 {
   controller=controllerPtr;
 }

Friends And Related Function Documentation

friend class Controller

friend

Definition at line 25 of file NamdState.h.

friend class Namd

friend

Definition at line 23 of file NamdState.h.

friend class Node

friend

Definition at line 24 of file NamdState.h.

friend class ScriptTcl

friend

Definition at line 45 of file NamdState.h.

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

Public Member Functions

Friends

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation