57 #define getDir _getcwd
93 "XX_VMDCOLRANGIGM1_XX",
94 "XX_VMDCOLRANGIGM2_XX",
140void writeCube(
param_t * params,
ProgData * data,
const char* cubeFileName,
double *** rho,
double *** cube,
const bool usingThreshold=
false,
const double lowerlimit=0.0,
const double upperlimit=0.0,
const double defaultValue=0.0);
197void outVMD(
param_t * params,
ProgData * data,
double max,
double deltagIntraMaximumValue,
double deltagInterMaximumValue,
double dgAtWeakMaxValue);
212 double deltagInterMaximumValue=0.01,
double dgAtWeakMaxValue=0.05,
213 std::vector<criticalpoint> cpList = std::vector<criticalpoint>(),
double max=0.0,
double selfmaxrange=0.0);
247 double *dgAtSumW2,
double dvi,
unsigned int nbAtoms);
Class designed to store the program's main dataprovide some utilities concerning those.
Definition ProgData.h:65
Class designed to store all results that can be used as output by the program.
Definition Results.h:67
void outVMD(param_t *params, ProgData *data, double max, double deltagIntraMaximumValue, double deltagInterMaximumValue, double dgAtWeakMaxValue)
Writes down the VM script for visualisation.
Definition output.cpp:809
std::string getWorkPath()
returns a string with the current working path
Definition output.cpp:795
const std::string CUBE_NAMES[]
The cubes' names.
Definition output.h:71
void writeSelfAtomDat(param_t params, ProgData *data, double *pauliAT, unsigned int nbAtoms)
write Atom contributions to the Pauli repulsion between two fragments (SELF analysis)
Definition output.cpp:1492
void writeAtomDOI(param_t params, ProgData *data, double *dgAtSum, double *dgAtSumW, double *dgAtSumW2, double dvi, unsigned int nbAtoms)
write Atom Degree of Interaction find within the atomi IGM framework
Definition output.cpp:1456
void writeXYZ(param_t ¶ms, ProgData *data, unsigned int nbAtoms, positions_t &atomCoordinates)
write xyz atom coordinates using the xyz file format
Definition output.cpp:1297
const std::string KEYWORDS[]
The VMD script's intern keywords.
Definition output.h:81
void writeCube(param_t *params, ProgData *data, const char *cubeFileName, double ***rho, double ***cube, const bool usingThreshold=false, const double lowerlimit=0.0, const double upperlimit=0.0, const double defaultValue=0.0)
Writes down the given cube and some parameters to help interpreting it.
Definition output.cpp:204
void writeVMDfiles(param_t *params, ProgData *data, double deltagIntraMaximumValue=0.08, double deltagInterMaximumValue=0.01, double dgAtWeakMaxValue=0.05, std::vector< criticalpoint > cpList=std::vector< criticalpoint >(), double max=0.0, double selfmaxrange=0.0)
Writes down the VM script for visualisation (quantum version)
Definition output.cpp:1064
void outPercentQM(param_t params, ProgData *data, double *dgInterAtSum, double dv, unsigned int nbAtoms)
Writes down the percentage participation for each atom to the INTER interactions.
Definition output.cpp:708
void outCube(int cubeType, param_t *params, ProgData *data, double *cubeRho, double *cube)
Writes down the given cube and some parameters to help interprete it.
Definition output.cpp:62
void outCubeRho(param_t *params, ProgData *data, double *cube)
Writes down the given Rho cube and some parameters to help interpreting it.
Definition output.cpp:383
void outDat(param_t *params, ProgData *data, Results &results)
Writes down the given Rho and RDG cubes.
Definition output.cpp:458
void outCubeRDG(param_t *params, ProgData *data, double *cube, double *rho, bool *shouldPrint)
Writes down the given RDG cube and some parameters to help interpreting it.
Definition output.cpp:303
void outPercent(param_t *params, Results &results, ProgData *data)
Writes down the percentage participation for each atom to the INTER interactions.
Definition output.cpp:625
void writeCPTXT(param_t ¶ms, std::vector< criticalpoint > cpList)
write the cp.txt output file after a critical point analysis
Definition output.cpp:1330
const std::string SCRIPT_NAMES[]
The VMD script's type names.
Definition output.h:110
const int SCRIPT_NAMES_LENGTH
TO DOCUMENT.
Definition output.h:107
Tool functions for reading input data.
Structure used for the storage of the parameters read from the parameter file param....
Definition general.h:560
Structure containing a serie of 3D position.
Definition general.h:705
Header of functions generating vmd files.