64 HYDROGEN, HELIUM, LITHIUM, BERYLLIUM, BORON, CARBON, NITROGEN, OXYGEN, FLUORINE, NEON, SODIUM, MAGNESIUM, ALUMINIUM, SILICON, PHOSPHORUS, SULFUR, CHLORINE, ARGON, POTASSIUM, CALCIUM, SCANDIUM,
65 TITANIUM, VANADIUM, CHROMIUM, MANGANESE, IRON, COBALT, NICKEL, COPPER, ZINC, GALLIUM, GERMANIUM, ARSENIC, SELENIUM, BROMINE, KRYPTON, RUBIDIUM, STRONTIUM, YTTRIUM, ZIRCONIUM, NIOBIUM, MOLYBDENUM,
66 TECHNETIUM, RUTHENIUM, RHODIUM, PALLADIUM, SILVER, CADMIUM, INDIUM, TIN, ANTIMONY, TELLURIUM, IODINE, XENON, CESIUM, BARIUM, LANTHANUM, CERIUM, PRASEODYMIUM, NEODYMIUM, PROMETHIUM, SAMARIUM, EUROPIUM, GADOLINIUM, TERBIUM, DYSPROSIUM, HOLMIUM, ERBIUM, THULIUM, YTTERBIUM, LUTETIUM,
67 HAFNIUM, TANTALUM, TUNGSTEN, RHENIUM, OSMIUM, IRIDIUM, PLATINIUM, GOLD, MERCURY, THALLIUM, LEAD, BISMUTH, POLONIUM, ASTATINE, RADON, FRANCIUM, RADIUM,
68ACTINIUM, THORIUM, PROTACTINIUM, URANIUM, NEPTUNIUM, PLUTONIUM, AMERICIUM, CURIUM, BERKELIUM, CALIFORNIUM, EINSTEINIUM, FERMIUM, MENDELEVIUM, NOVELIUM, LAWRENCIUM, SIZE_ATOM
75 "H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I" ,
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr"
82 0 , 0 , 1 , 1 , 1 , 1 , 1 , 1 , 1 , 1 , 5 , 5 , 5 , 5 , 5 , 5 , 5 , 5 , 9 , 9 , 9 , 9 , 9 , 9 , 9 , 9 , 9 , 9 , 9 , 9 , 14 , 14 , 14 , 14 , 14 , 14 , 18 , 18 , 18 , 18 , 18 , 18 , 18 , 18 , 18 , 18 , 18 , 18 , 23 , 23 , 23 , 23 , 23 , 23 ,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE
88 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15, 16 , 17 , 18, 19, 20 , 21 , 22 , 23, 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 ,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE,MAXCORE
208void analyseSetFRAG1FRAG2(
const std::string definition1,
const std::string definition2,
const int nbAtoms,
param_t *params);
364std::vector< std::pair< unsigned int, unsigned int > > &
getChosenBonds();
Manage the results of the application.
Procedure/Function to manage wave function files (WFN V1.0 and WFX V2.0)
Class designed to store the program's main dataprovide some utilities concerning those.
Definition ProgData.h:65
enum PARAM_TYPES param_types_t
TO DOCUMENT.
bool isInMoleculeB(unsigned int atomNaturalIndex)
Function which indicated if the given atom (natural index coming from WFN file) belongs to molecule B...
Definition reader.cpp:2092
ATOM_TYPES
The atoms' types.
Definition reader.h:63
bool isCriticAddSeedsmodeActivated()
Tool function which indicates if additional seeds are use for cp search.
Definition reader.cpp:1639
std::string getMoleculeBatomDefinition()
Tool function which returns a string description of the FRAG2 atoms (given in param....
Definition reader.cpp:2121
void howUsingIGMplot()
Tool function which prints how the application can be launched.
Definition reader.cpp:2151
int conversionAtom(std::string &tmp)
This function is used to convert an atom name in char into an integer. Note that the integer correspo...
Definition reader.cpp:160
bool atomBondsHaveBeenRegistered()
Tool function which indicates if atom bonds have been registered.
Definition reader.cpp:2167
unsigned int wfn_getMoleculeBnbAtoms()
Tool function which indicates the number of atoms in molecule B.
Definition reader.cpp:2133
bool isIBSImodeActivated()
Tool function which indicates if the current calculus uses IBSI mode.
Definition reader.cpp:1550
bool isfullAOAccActivated()
Indicates if full accuracy is used for AO calculations.
Definition reader.cpp:1564
bool isCriticULTRAFINEmodeActivated()
Tool function which indicates if the current calculus uses CriticULTRAFINE mode.
Definition reader.cpp:1632
bool isANumber(const std::string &s)
This function is used to check whether a string is a number or not.
Definition reader.cpp:234
bool isInMoleculeA(unsigned int atomNaturalIndex)
Function which indicated if the given atom (natural index coming from WFN file) belongs to molecule A...
Definition reader.cpp:2066
bool isELFmodeActivated()
Tool function which indicates if ELF analysis is to be performed.
Definition reader.cpp:1557
bool isPeakFocusIntraActivated()
Tool function which indicates if a peakFocusIntra has been required by user.
Definition reader.cpp:1647
bool isHirshmodeActivated()
Tool function which indicates if the current calculus uses Hirsh mode.
Definition reader.cpp:1572
bool isPauli()
Tool function which indicates if The Pauli exchange has to be estimated.
Definition reader.cpp:1602
bool isCriticFINEmodeActivated()
Tool function which indicates if the current calculus uses CriticFINE mode.
Definition reader.cpp:1625
bool isPauliAtomic()
Tool function which indicates if The Pauli exchange has to be estimated with atomic contrib.
Definition reader.cpp:1610
bool isWFNmodeActivated()
Tool function which indicates if the current calculus is based on wfn file.
Definition reader.cpp:1535
ProgData * readxyzMinMax(param_t *params)
Reads files (.xyz) and find the Min (MinX,MinY,MinZ) and the Max (MinX,MinY,MinZ)
Definition reader.cpp:1388
bool isPeakFocusInterActivated()
Tool function which indicates if a peakFocusInter has been required by user.
Definition reader.cpp:1654
unsigned int wfn_getMoleculeAnbAtoms()
Tool function which indicates the number of atoms in molecule A.
Definition reader.cpp:2127
void setFrag(const std::string definition, const param_types_t FRAG, const int nbAtoms)
This function is used to ascribe FRAG atom indexes from string definition given in param....
Definition reader.cpp:1849
bool isdgSCALED()
Tool function which indicates if the dgSCALED mode is enabled.
Definition reader.cpp:1587
void checkKeywords(param_t *params)
Function to check the keywords compatibility.
Definition reader.cpp:2174
std::string getCondensedDescriptionOfMoleculeB()
Function which returns the description of atoms included in molecule B.
Definition reader.cpp:2145
std::string getMoleculeAatomDefinition()
Tool function which returns a string description of the FRAG1 atoms (given in param....
Definition reader.cpp:2115
bool isWFmodeActivated()
Tool function which indicates if the current calculus is based on wfn/wfx/rkf files.
Definition reader.cpp:1520
bool isWFXmodeActivated()
Tool function which indicates if the current calculus is based on wfx file.
Definition reader.cpp:1528
std::vector< std::pair< unsigned int, unsigned int > > & getChosenBonds()
Function to gain access to the chosen bonds.
Definition reader.cpp:2161
bool isRKFmodeActivated()
Tool function which indicates if the current calculus is based on rkf file.
Definition reader.cpp:1542
std::string getCondensedDescriptionOfMoleculeA()
Function which returns the description of atoms included in molecule A.
Definition reader.cpp:2139
bool isCriticmodeActivated()
Tool function which indicates if the current calculus uses Critic mode.
Definition reader.cpp:1579
int conversionParam(std::string ¶m)
This function is used to convert a type of parameter from string to int so it may be used in a switch...
Definition reader.cpp:197
void readParam(const char *parameterFileName, param_t *params)
Read the file param.nci.
Definition reader.cpp:248
bool isCriticMEDIUMmodeActivated()
Tool function which indicates if the current calculus uses CriticMEDIUM mode.
Definition reader.cpp:1618
bool isParseRKF()
Tool function which indicates if RKF has to be parsed without grid calculation.
Definition reader.cpp:1595
enum ATOM_TYPES atom_types_t
The atoms' types.
const unsigned int ATOM_COREORB[]
Number of CORE ORBITALS for each atom ! will serve to compute the BDA for valence MOs.
Definition reader.h:80
const std::string ATOM_NAMES[]
The atoms' names.
Definition reader.h:73
const unsigned int ATOM_ELECTRONS[]
Total number of electrons for each atom.
Definition reader.h:86
Structure used for the storage of the parameters read from the parameter file param....
Definition general.h:560