| Bsoft 2.0.5 Bernard's software package

mol_water.h
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1
9 #include "rwmolecule.h"
10 #include "Vector3.h"
11 #include "utilities.h"
12
13 // Declaration of global variables
14 extern int verbose; // Level of output to the screen
15
16 // Function prototypes
17 Bmolecule* mol_generate_one_water(Bmolecule** mollist, char* watername, Vector3<double> Ocoord);
18 Bmolgroup* molgroup_generate_regular_water(Vector3<double> size, int type);
19 Bmolgroup* molgroup_generate_random_water(Vector3<double> size);
20 Bbond* water_bond_list(Bmolgroup* molgroup);
21 Bangle* water_angle_list(Bmolgroup* molgroup);
22 int molgroup_calc_water_rdf(Bmolgroup* molgroup, double interval, double cutoff);
23
verbose
int verbose
mol_generate_one_water
Bmolecule * mol_generate_one_water(Bmolecule **mollist, char *watername, Vector3< double > Ocoord)
Generates one water molecule at a given location.
Definition: mol_water.cpp:26
utilities.h
Header file for general utilities.
Bangle
Definition: rwmolecule.h:150
molgroup_calc_water_rdf
int molgroup_calc_water_rdf(Bmolgroup *molgroup, double interval, double cutoff)
Calculates a radial distribution function for water molecules.
Definition: mol_water.cpp:323
rwmolecule.h
Header file for reading reflection files.
molgroup_generate_random_water
Bmolgroup * molgroup_generate_random_water(Vector3< double > size)
Generates a block of water with random placement.
Definition: mol_water.cpp:181
Bmolgroup
Definition: rwmolecule.h:170
water_angle_list
Bangle * water_angle_list(Bmolgroup *molgroup)
Generates a bond angle list for a block of waters.
Definition: mol_water.cpp:291
Bmolecule
Definition: rwmolecule.h:107
molgroup_generate_regular_water
Bmolgroup * molgroup_generate_regular_water(Vector3< double > size, int type)
Generates a block of water based on a regular lattice.
Definition: mol_water.cpp:89
Vector3< double >
Vector3.h
Class for 3-value vectors.
water_bond_list
Bbond * water_bond_list(Bmolgroup *molgroup)
Generates a bond list for a block of waters.
Definition: mol_water.cpp:249
Bbond
Definition: rwmolecule.h:134