67const double maxElecAccurlev2 = 0.9999999;
68const double maxElecAccurlev3 = 0.999999999;
69const double maxElecAccurlev4 = 0.9999999999999999999;
72const double epsrhodgscaled = 0.0005;
79const double dgThresholdForDGSCALED =0.00001;
85const double rhoThresholdForDGSCALED =0.000001;
92const double dgSCALEDisovalue = 0.8;
95const double PauliRhoThresh = 1E-5;
98const double OV_thresh = 1E-5;
101const double chi_thresh = 1E-5;
106const double pauliMIN = 0.0;
107const double pauliMAX = 2.5;
110const double ekin2kcal = 627.51;
114const double pauliDgOverRhoThreshold = 0.1;
117const double elfIsovalue = 0.83;
122const double exponThreshold = -40.0;
125const double epsCyl = 0.0001;
132const double incrCRITICMEDIUMx = 0.15*
BOHRTOA;
133const double incrCRITICMEDIUMy = 0.14*
BOHRTOA;
134const double incrCRITICMEDIUMz = 0.12*
BOHRTOA;
138const double incrCRITICFINEx = incrCRITICMEDIUMx/1.5874;
139const double incrCRITICFINEy = incrCRITICMEDIUMy/1.5874;
140const double incrCRITICFINEz = incrCRITICMEDIUMz/1.5874;
144const double incrCRITICULTRAFINEx = incrCRITICMEDIUMx/2.15443;
145const double incrCRITICULTRAFINEy = incrCRITICMEDIUMy/2.15443;
146const double incrCRITICULTRAFINEz = incrCRITICMEDIUMz/2.15443;
151const double qgThreshNR = 1.3;
156const double cpSeparationThresh = 0.01;
161const double gradThresholdNR = 0.000007;
167const double normdisplactThreshNR = 0.00000007;
170const int niterThreshNR=50;
174const double epsXNR = 0.003;
175const double epsYNR = 0.006;
176const double epsZNR = 0.009;
179const double EVthreshCP=0.00008;
182const double cutoff_pri=1.0e-10;
186const double cutoff_gradpri=1.0e-12;
190const double ratioPeak = 0.4;
193const double qgThresh = 1.3;
196const double qgRhoThresh = -0.09;
200const double EDepsilon = 0.01;
203const int NOCHARGE = -99999;
207const int COREAtomLimit= 53;
210const int HIRSHAtomLimit = 17;
213const int CRITICPROMOLAtomLimit = 35;
218const double IBSILimitForBDA = 0.15;
224const unsigned int MAXCORE = 1000000000;
240const double NormCoeff_deltagd2STO = 0.63334692753492960460;
245const std::string runinfo=
"runinfo";
249const unsigned int cylPz = 100;
250const unsigned int cylPr = 100;
251const unsigned int cylPtheta = 50;
255const double pdaThreshold = 0.005;
265const double EDthreshold = 0.07;
293const double R_TRESHOLD = 0.0000001;
299const double LN_2 = 0.69314718056;
305const double PI = 3.141592653589793;
309const double constValue = 6.187335452560202;
319const double PI_2 = 6.28318530718;
322const double PI_4 = 12.5663706144;
335 11.84, 31.34, 67.82, 120.2,190.9, 289.5, 406.3, 561.3,
337 760.8, 1016., 1319., 1658., 2042., 2501., 3024., 3625.,
341 369.212, 294.479, 525.536, 434.298, 9346.12, 579.606, 665.791, 793.8, 897.784, 1857.03,
343 898.009, 1001.24, 1101.35, 1272.92, 1333.8, 1459.53,
347 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
349 0.0, 0.0, 0.0, 457.406, 3.23589, 643.098
357 0.06332, 0.3694, 0.8527, 1.172, 2.247, 2.879, 3.049, 6.984,
359 22.42, 37.17, 57.95, 87.16, 115.7, 158.0, 205.5, 260.0,
363 66.7813, 64.3627, 97.5552, 37.8524, 166.393, 50.2383, 51.7033, 60.5725, 58.8879, 135.027,
365 1.10777, 0.855815, 901.893, 1.20778, 1.0722, 1.95028,
369 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
371 0.0, 0.0, 0.0, 0.0648533, 4.1956, 0.133996
378 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
380 0.06358, 0.3331, 0.8878, 0.7888, 1.465, 2.170, 3.369, 5.211,
384 0.217304, 0.312378, 0.288164, 0.216041, 0.428442, 0.301226, 0.358959, 0.384414, 0.446463, 0.664027,
386 0.178217, 0.271045, 1.43271, 0.548474, 1.52238, 3.12305,
390 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
392 0.0, 0.0, 0.0, 0.0273883, 0.0347855, 0.0499776
398 1.8910741301059, 2.95945546019532,
400 5.23012552301255, 7.19424460431655, 9.44287063267233, 11.3122171945701, 13.0378096479791, 14.9476831091181, 16.4473684210526, 18.2149362477231,
402 20.1612903225806, 22.271714922049, 24.330900243309, 26.1780104712042, 27.9329608938547, 29.8507462686567, 31.7460317460318, 33.7837837837838,
406 15.1828, 8.87333, 18.4925, 12.2138, 47.0758, 13.6638, 14.1117, 15.1832, 15.4177, 23.5312,
408 12.4217, 12.8073, 13.0865, 13.8734, 13.8227, 14.1814,
412 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
414 0.0, 0.0, 0.0, 3.82753, 23.9761, 4.10166
422 1.00080064051241, 1.43988480921526, 1.88679245283019, 1.82481751824818, 2.20653133274492, 2.51635631605435, 2.50375563345018, 2.90107339715695,
424 3.98247710075667, 4.65116279069767, 5.33617929562433, 6.0459492140266, 6.62690523525514, 7.30460189919649, 7.9428117553614, 8.56164383561644,
428 4.24199, 4.33369, 4.58656, 3.81061, 5.07878, 4.09039, 4.17018, 4.30955, 4.35337, 5.19033,
430 2.00145, 1.85496, 7.70162, 1.88584, 2.12925, 2.35537,
434 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
436 0.0, 0.0, 0.0, 1.19985, 2.24851, 1.25439
444 1.000000, 1.000000, 1.000000, 1.000000, 1.000000, 1.000000, 1.000000, 1.000000,
446 0.9769441187964, 1.28982329420869, 1.67728950016773, 1.42959256611866, 1.70910955392241, 1.94212468440474, 2.01045436268597, 2.26654578422484,
450 1.08807, 1.18612, 1.19053, 1.22212, 1.3246, 1.32999, 1.38735, 1.42114, 1.48338, 1.54071,
452 1.19489, 1.31783, 1.64735, 1.57665, 1.79153, 1.99148,
456 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
458 0.0, 0.0, 0.0, 0.906738, 0.856995, 1.02511
475 TYPE_VMD_COLRANG_IGM,
629 double cutpeakInter[2];
641 TYPE_DELTA_G_INTRAFC,
719 double pos[3], L123[3];
720 double H, V, G, laplac, RHO, GRADRHO;
const double R_MAX
cylinder diameter (in bohr)
Definition general.h:290
const double BOHRTOA
Value to transform to Bohr to Anstgrom.
Definition general.h:128
const double maxElecAccurlev1
accuracy for primitive calculation according to the J. Pilme procedure
Definition general.h:66
const double interacThreshold
intermolecular detection threshold (for the sum of dgInter)
Definition general.h:272
const double FIVE_THIRD
Value of 5/3.
Definition general.h:287
enum PARAM_TYPES param_types_t
TO DOCUMENT.
const double THETA_MAX
2pi rad to go around the cylind
Definition general.h:313
const double NormCoeff_deltagd2GTO
in the Cylindrical version of IGMPLOT, a Bond Strngth Index is computed
Definition general.h:234
const double ALPHA
TO DOCUMENT.
Definition general.h:278
const double ratioIGMthresholdPRO
threshold used to limit the integration for estimating internal non-cov interactions
Definition general.h:264
const double ONE_THIRD
Value of 1/3.
Definition general.h:281
const double LN_2
TO DOCUMENT.
Definition general.h:299
const std::string PARAM_NAMES[]
Definition general.h:503
const double PI_squared
Value of PI**2.
Definition general.h:325
const double EPSILON_RAD
Constant for getRotationMatrix.
Definition general.h:316
const double FOUR_THIRD
Value of 4/3.
Definition general.h:284
OUTPUT_TYPES
The outputs' types.
Definition general.h:647
CUBE_TYPES
The cubes' types.
Definition general.h:635
const double ELF_const
ELF constant (denominator) (3/10) * (3*PI_squared)^(2/3) = Thomas-Fermi cte.
Definition general.h:328
const double PI
Value of PI.
Definition general.h:305
const double PI_4
Value of 4*PI.
Definition general.h:322
enum OUTPUT_TYPES output_types_t
The outputs' types.
enum CUBE_TYPES cube_types_t
The cubes' types.
const double scoredgThresh
dgInter threshold used to limit the integration
Definition general.h:258
const double DEFAULT_CUTOFF
TO DOCUMENT.
Definition general.h:296
const double NaN
TO DOCUMENT.
Definition general.h:302
PARAM_TYPES
TO DOCUMENT.
Definition general.h:466
const unsigned int NB_KNW_ATMS
TO DOCUMENT.
Definition general.h:275
const double scoredg_over_rhoThresh
other threshold used to limit the integration
Definition general.h:261
const double PI_2
Value of 2*PI.
Definition general.h:319
Structure describing one axis.
Definition general.h:694
double y
TO DOCUMENT.
Definition general.h:698
double z
TO DOCUMENT.
Definition general.h:700
double x
TO DOCUMENT.
Definition general.h:696
Structure describing studied bond (QM treatment)
Definition general.h:658
double length
bond length
Definition general.h:664
std::pair< unsigned int, unsigned int > atomPair
atom indexes
Definition general.h:661
double ABx
AB vector from first to second atom.
Definition general.h:673
double baf
baf value
Definition general.h:670
double ibsi
IBSI value.
Definition general.h:667
structure to save critical points
Definition general.h:718
Structure used for the storage of all vectors' norms for the gradients (PROMOL treatment)
Definition general.h:540
double gradIGMInter2
TO DOCUMENT.
Definition general.h:551
double grad
TO DOCUMENT.
Definition general.h:542
double gradIGMInter3
TO DOCUMENT.
Definition general.h:554
double gradIGM
TO DOCUMENT.
Definition general.h:545
double gradIGMInter
TO DOCUMENT.
Definition general.h:548
Structure used for the storage of the parameters read from the parameter file param....
Definition general.h:560
double cutplot[2]
The arguments of the option CUTLOT.
Definition general.h:592
bool cubefrag
True if CUBEFRAG has been used.
Definition general.h:613
bool cubeUsed
True if CUBE has been used.
Definition general.h:607
double cutplotIGM[2]
The arguments of the option CUTPLOT_IGM.
Definition general.h:595
double bondcut
Bond environement cutoff (primitive cutoff) used for IBSI.
Definition general.h:616
std::string outputName
The output name.
Definition general.h:568
int numLigand
The number of the molecule.
Definition general.h:577
double cutpeakIntra[2]
The arguments of the option PEAKFOCUS.
Definition general.h:628
int nbFiles
The number of files.
Definition general.h:580
double intermolecular
The intermolecular value.
Definition general.h:574
std::string molAFileName
The name of the files of the molecule A.
Definition general.h:562
double cube[6]
The argument of the option CUBE.
Definition general.h:601
unsigned int coremo
Number of core Molecular Orbitals excluded from BDA calculations.
Definition general.h:622
int outputType
The type of the option OUTPUT.
Definition general.h:583
bool paramFound[SIZE_PARAM]
Array used to know which parameters were given */.
Definition general.h:619
double radiusRoundLigand
The radius around the molecule (in angstrom)
Definition general.h:571
int CHARGE
The CHARGE (>0 <-> CATION or <0 <-> ANION) of the system studied.
Definition general.h:625
std::string molBFileName
The name of the files of the molecule B.
Definition general.h:565
bool radiusUsed
True if RADIUS has beed used.
Definition general.h:610
double cutoffs[2]
The arguments of the option CUTOFFS.
Definition general.h:589
double vmdcolrangIGM[2]
The arguments of the option VMD_COLRANG_IGM.
Definition general.h:598
double radius[4]
The arguments of the option RADIUS.
Definition general.h:586
double increments[3]
The increments for xyz dimensions.
Definition general.h:604
Structure describing one 3D position.
Definition general.h:679
double z
TO DOCUMENT.
Definition general.h:687
double x
TO DOCUMENT.
Definition general.h:681
double y
TO DOCUMENT.
Definition general.h:684
Structure containing a serie of 3D position.
Definition general.h:705
double *__restrict xValues
X value of each position.
Definition general.h:707
double *__restrict yValues
Y value of each position.
Definition general.h:710
double *__restrict zValues
Z value of each position.
Definition general.h:713