22 #ifndef __PLUMED_core_PlumedMain_h
23 #define __PLUMED_core_PlumedMain_h
52 class ActionAtomistic;
61 class ExchangePatterns;
146 std::string
cite(
const std::string&);
162 void cmd(
const std::string&key,
void*val=NULL);
239 void load(
const std::string&);
249 FILE*
fopen(
const char *path,
const char *mode);
long int step
Present step number.
void init()
Initialize the object.
std::string plumedDat
Name of the input file.
Class taking care of dynamic loading.
void setExchangeStep(bool f)
Set exchangeStep flag.
std::vector containing the sequence of Action to be done.
bool novirial
Flag to switch off virial calculation (for debug and MD codes with no barostat)
std::vector< ActionPilot * > pilots
Set of Pilot actions.
void setRestart(bool f)
Set restart flag.
bool getRestart() const
Check if restarting.
void waitData()
Scatters the needed atoms.
Communicator & multi_sim_comm
void load(const std::string &)
Load a shared library.
Class containing wrappers to MPI.
void stop()
Stop the calculation cleanly (both the MD code and plumed)
Class containing atom related quantities from the MD code.
double bias
The total bias (=total energy of the restraints)
bool getExchangeStep() const
Get exchangeStep flag.
Atoms & getAtoms()
Reference to atoms object.
int * stopFlag
Stuff to make plumed stop the MD code cleanly.
Class containing the log stream.
void justCalculate()
Perform the forward loop on active actions.
void justApply()
Perform the backward loop on active actions.
Holder for function pointer.
void runJobsAtEndOfCalculation()
If there are calculations that need to be done at the very end of the calculations this makes sures t...
void eraseFile(FileBase &)
Erase a file.
void prepareDependencies()
Prepare the list of active Actions and needed atoms.
void readInputWords(const std::vector< std::string > &str)
Read an input string.
void exit(int c=0)
Stop the run.
Base for classes with cmd() method.
void fflush()
Flush all files.
bool initialized
Flag to avoid double initialization.
void cmd(const std::string &key, const void *val)
Const val version, which indeed just overrides the const and call the virtual method.
void setSuffix(const std::string &)
Set the suffix string.
Citations & citations
tools/Citations.holder
Atoms & atoms
Object containing information about atoms (such as positions,...).
bool restart
Flag for restart.
void insertFile(FileBase &)
Insert a file.
Class taking care of bibliography.
std::set< FileBase * >::iterator files_iterator
void calc()
Complete PLUMED calculation.
bool active
Condition for plumed to be active.
void prepareCalc()
Prepare the calculation.
Communicator & comm
Communicator for plumed.
void readInputFile(std::string str)
Read an input file.
FILE * fopen(const char *path, const char *mode)
Opens a file.
ActionSet & actionSet
Set of actions found in plumed.dat file.
const ActionSet & getActionSet() const
Reference to the list of Action's.
double getBias() const
get the value of the bias
std::set< FileBase * > files
plumed_function_pointer p
long int getStep() const
Return the number of the step.
const std::string & getSuffix() const
Get the suffix string.
void cmd(const std::string &key, void *val=NULL)
cmd method, accessible with standard Plumed.h interface.
int fclose(FILE *fp)
Closes a file opened with PlumedMain::fopen()
bool detailedTimers
Flag to switch on detailed timers.
std::string suffix
Suffix string for file opening, useful for multiple simulations in the same directory.
Class implementing stopwatch to time execution.
void shareData()
Share the needed atoms.
void performCalc()
Perform the calculation.
void resetActive(bool active)
Enforce active flag.
Base class for dealing with files.
std::string cite(const std::string &)
Add a citation, returning a string containing the reference number, something like "[10]"...
ExchangePatterns & getExchangePatterns()
Access to exchange patterns.
ExchangePatterns & exchangePatterns
Class of possible exchange patterns, used for BIASEXCHANGE but also for future parallel tempering...
Log & getLog()
Referenge to the log stream.
std::string MDEngine
Name of MD engine.
void(* plumed_function_pointer)(void)
bool exchangeStep
Set to true if on an exchange step.