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IGMPlot 3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
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Tool functions for reading input data. More...


Go to the source code of this file.
Typedefs | |
| typedef enum ATOM_TYPES | atom_types_t |
| The atoms' types. | |
Enumerations | |
| enum | ATOM_TYPES |
| The atoms' types. | |
Functions | |
| 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.igm input file. | |
| bool | isANumber (const std::string &s) |
| This function is used to check whether a string is a number or not. | |
| int | conversionAtom (std::string &tmp) |
| This function is used to convert an atom name in char into an integer. Note that the integer corresponds to the atomic number of the atom minus one to fit easily with the C indexes. | |
| 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 case. | |
| void | readParam (const char *parameterFileName, param_t *params) |
| Read the file param.nci. | |
| ProgData * | readxyzMinMax (param_t *params) |
| Reads files (.xyz) and find the Min (MinX,MinY,MinZ) and the Max (MinX,MinY,MinZ) | |
| bool | isWFmodeActivated () |
| Tool function which indicates if the current calculus is based on wfn/wfx/rkf files. | |
| bool | isWFXmodeActivated () |
| Tool function which indicates if the current calculus is based on wfx file. | |
| bool | isWFNmodeActivated () |
| Tool function which indicates if the current calculus is based on wfn file. | |
| bool | isRKFmodeActivated () |
| Tool function which indicates if the current calculus is based on rkf file. | |
| std::string | getMoleculeAatomDefinition () |
| Tool function which returns a string description of the FRAG1 atoms (given in param.igm) | |
| std::string | getMoleculeBatomDefinition () |
| Tool function which returns a string description of the FRAG2 atoms (given in param.igm) | |
| unsigned int | wfn_getMoleculeAnbAtoms () |
| Tool function which indicates the number of atoms in molecule A. | |
| unsigned int | wfn_getMoleculeBnbAtoms () |
| Tool function which indicates the number of atoms in molecule B. | |
| bool | isInMoleculeA (unsigned int atomNaturalIndex) |
| Function which indicated if the given atom (natural index coming from WFN file) belongs to molecule A. | |
| bool | isInMoleculeB (unsigned int atomNaturalIndex) |
| Function which indicated if the given atom (natural index coming from WFN file) belongs to molecule B. | |
| std::string | getCondensedDescriptionOfMoleculeA () |
| Function which returns the description of atoms included in molecule A. | |
| std::string | getCondensedDescriptionOfMoleculeB () |
| Function which returns the description of atoms included in molecule B. | |
| void | howUsingIGMplot () |
| Tool function which prints how the application can be launched. | |
| bool | isIBSImodeActivated () |
| Tool function which indicates if the current calculus uses IBSI mode. | |
| bool | isELFmodeActivated () |
| Tool function which indicates if ELF analysis is to be performed. | |
| bool | isfullAOAccActivated () |
| Indicates if full accuracy is used for AO calculations. | |
| bool | isHirshmodeActivated () |
| Tool function which indicates if the current calculus uses Hirsh mode. | |
| bool | isCriticmodeActivated () |
| Tool function which indicates if the current calculus uses Critic mode. | |
| bool | isParseRKF () |
| Tool function which indicates if RKF has to be parsed without grid calculation. | |
| bool | isPauli () |
| Tool function which indicates if The Pauli exchange has to be estimated. | |
| bool | isPauliAtomic () |
| Tool function which indicates if The Pauli exchange has to be estimated with atomic contrib. | |
| bool | isdgSCALED () |
| Tool function which indicates if the dgSCALED mode is enabled. | |
| bool | isCriticMEDIUMmodeActivated () |
| Tool function which indicates if the current calculus uses CriticMEDIUM mode. | |
| bool | isCriticFINEmodeActivated () |
| Tool function which indicates if the current calculus uses CriticFINE mode. | |
| bool | isCriticULTRAFINEmodeActivated () |
| Tool function which indicates if the current calculus uses CriticULTRAFINE mode. | |
| bool | isCriticAddSeedsmodeActivated () |
| Tool function which indicates if additional seeds are use for cp search. | |
| bool | isPeakFocusIntraActivated () |
| Tool function which indicates if a peakFocusIntra has been required by user. | |
| bool | isPeakFocusInterActivated () |
| Tool function which indicates if a peakFocusInter has been required by user. | |
| bool | atomBondsHaveBeenRegistered () |
| Tool function which indicates if atom bonds have been registered. | |
| std::vector< std::pair< unsigned int, unsigned int > > & | getChosenBonds () |
| Function to gain access to the chosen bonds. | |
| void | checkKeywords (param_t *params) |
| Function to check the keywords compatibility. | |
Tool functions for reading input data.
| bool atomBondsHaveBeenRegistered | ( | ) |
Tool function which indicates if atom bonds have been registered.

| void checkKeywords | ( | param_t * | params | ) |
Function to check the keywords compatibility.
| params | The object gathering data read from param.igm |


| int conversionAtom | ( | std::string & | tmp | ) |
This function is used to convert an atom name in char into an integer. Note that the integer corresponds to the atomic number of the atom minus one to fit easily with the C indexes.
| tmp | : the atomic symbole in char*. |

| int conversionParam | ( | std::string & | param | ) |
This function is used to convert a type of parameter from string to int so it may be used in a switch case.
| param | : the parameter as a string. |

| std::vector< std::pair< unsigned int, unsigned int > > & getChosenBonds | ( | ) |
Function to gain access to the chosen bonds.

| std::string getCondensedDescriptionOfMoleculeA | ( | ) |
Function which returns the description of atoms included in molecule A.


| std::string getCondensedDescriptionOfMoleculeB | ( | ) |
Function which returns the description of atoms included in molecule B.


| std::string getMoleculeAatomDefinition | ( | ) |
Tool function which returns a string description of the FRAG1 atoms (given in param.igm)

| std::string getMoleculeBatomDefinition | ( | ) |
Tool function which returns a string description of the FRAG2 atoms (given in param.igm)

| bool isANumber | ( | const std::string & | s | ) |
This function is used to check whether a string is a number or not.
| s | : the string to check. |
| bool isCriticAddSeedsmodeActivated | ( | ) |
Tool function which indicates if additional seeds are use for cp search.

| bool isCriticFINEmodeActivated | ( | ) |
Tool function which indicates if the current calculus uses CriticFINE mode.

| bool isCriticMEDIUMmodeActivated | ( | ) |
Tool function which indicates if the current calculus uses CriticMEDIUM mode.

| bool isCriticmodeActivated | ( | ) |
Tool function which indicates if the current calculus uses Critic mode.

| bool isCriticULTRAFINEmodeActivated | ( | ) |
Tool function which indicates if the current calculus uses CriticULTRAFINE mode.

| bool isdgSCALED | ( | ) |
Tool function which indicates if the dgSCALED mode is enabled.

| bool isELFmodeActivated | ( | ) |
Tool function which indicates if ELF analysis is to be performed.

| bool isfullAOAccActivated | ( | ) |
Indicates if full accuracy is used for AO calculations.

| bool isHirshmodeActivated | ( | ) |
Tool function which indicates if the current calculus uses Hirsh mode.

| bool isIBSImodeActivated | ( | ) |
Tool function which indicates if the current calculus uses IBSI mode.

| bool isInMoleculeA | ( | unsigned int | atomNaturalIndex | ) |
Function which indicated if the given atom (natural index coming from WFN file) belongs to molecule A.
| atomNaturalIndex | The atom index |


| bool isInMoleculeB | ( | unsigned int | atomNaturalIndex | ) |
Function which indicated if the given atom (natural index coming from WFN file) belongs to molecule B.
| atomNaturalIndex | The atom index |


| bool isParseRKF | ( | ) |
Tool function which indicates if RKF has to be parsed without grid calculation.

| bool isPauli | ( | ) |
Tool function which indicates if The Pauli exchange has to be estimated.

| bool isPauliAtomic | ( | ) |
Tool function which indicates if The Pauli exchange has to be estimated with atomic contrib.

| bool isPeakFocusInterActivated | ( | ) |
Tool function which indicates if a peakFocusInter has been required by user.

| bool isPeakFocusIntraActivated | ( | ) |
Tool function which indicates if a peakFocusIntra has been required by user.

| bool isRKFmodeActivated | ( | ) |
Tool function which indicates if the current calculus is based on rkf file.

| bool isWFmodeActivated | ( | ) |
Tool function which indicates if the current calculus is based on wfn/wfx/rkf files.

| bool isWFNmodeActivated | ( | ) |
Tool function which indicates if the current calculus is based on wfn file.
| bool isWFXmodeActivated | ( | ) |
Tool function which indicates if the current calculus is based on wfx file.
| void readParam | ( | const char * | parameterFileName, |
| param_t * | params ) |
Read the file param.nci.
| parameterFileName | The parameter file name |
| params | the parameters. |


Reads files (.xyz) and find the Min (MinX,MinY,MinZ) and the Max (MinX,MinY,MinZ)
| params | : the read parameters. |


| 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.igm input file.
| definition | : The string defining the fragment (for instance: 1-3; 8; 10-13) |
| FRAG | : The selected fragment (FRAG1 or FRAG2) to be associated with string definition |
| nbAtoms | : The total number of atoms in the molecular system |

| unsigned int wfn_getMoleculeAnbAtoms | ( | ) |
Tool function which indicates the number of atoms in molecule A.

| unsigned int wfn_getMoleculeBnbAtoms | ( | ) |
Tool function which indicates the number of atoms in molecule B.
