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37 #ifndef GMX_TRAJECTORYANALYSIS_NSC_H
38 #define GMX_TRAJECTORYANALYSIS_NSC_H
40 #include "gromacs/legacyheaders/types/simple.h"
43 #define FLAG_VOLUME 02
44 #define FLAG_ATOM_AREA 04
51 int nsc_dclm_pbc(const rvec *coords, real *radius, int nat,
53 real *value_of_area, real **at_area,
55 real **lidots, int *nu_dots,
56 atom_id index[], int ePBC, matrix box);
60 The input requirements :
61 The arrays with atom coordinates and radii are thought to start
62 with index 0, i.e., places 0, 1, and 2 are the x-, y-, and z-
63 coordinates of the zero-th atom and place 0 in the other array
66 PLEASE TAKE INTO ACCOUNT THAT THE RADII GIVEN HERE ARE DIRECTLY
67 USED FOR SURFACE CALCULATION. NSC does not increment with a probe
70 The user can define any number of dots. The program selects a
71 dot density that is the lowest possible with at least the required
72 number of dots. The points are distributed in accordance with the
73 icosahedron-based or the dodecahedron-based method as described in
76 The output requirements are :
77 1 and 3 : pointer to an existing real
78 2 and 4 : pointer to an existing pointer to real
79 NSC allocates memory for an array
80 5 : pointer to an existing integer
82 The subroutine NSC makes use of variant 2 described in reference 1.
83 By selecting the necessary output via flags, the requirements for
84 cpu-time and computer memory can be adapted to the actual needs.
86 Example : flag = FLAG_VOLUME | FLAG_ATOM_AREA | FLAG_DOTS
87 The routine calculates the area, volume and the dot surface. The
88 program allocates arrays for the atomwise areas and for the surface
89 dots. The addresses are returned in the pointers to pointers to
91 This variant is not recommended because normally the dot surface
92 is needed for low point density (e.g.42) at which area and volume
93 are inaccurate. The sign "|" is used as binary AND !
95 flag = FLAG_VOLUME | FLAG_ATOM_AREA
96 In this case the large arrays for storing the surface dots
97 are not allocated. A large point number of the fully accessible
98 sphere can be selected. Good accuracy is already achieved with
99 600-700 points per sphere (accuracy of about 1.5 square Angstrem
101 Output pointers 4 and 5 may be NULL.
104 Only the dot surface is produced.
105 Output pointers 2 and 3 may be NULL.
107 The output pointer 1 cannot be set to NULL in any circumstances. The
108 overall area value is returned in every mode.
110 All files calling NSC should include nsc.h !!
113 Example for calling NSC (contents of user file):
118 int routine_calling_NSC(int n_atom, real *coordinates, real *radii) {
119 real area, volume, *atomwise_area, *surface_dots;
120 int i, density = 300, n_dots;
124 for (i=0; i<n_atom; i++) {
125 radii[i] += 1.4 /# add the probe radius if necessary #/
127 if (NSC(coordinates, radii, n_atom, density,
128 FLAG_AREA | FLAG_VOLUME | FLAG_DOTS,
129 &area, &atomwise_area, &volume, &surface_dots, &n_dots))
130 printf("error occured\n");
136 /# do something with areas, volume and surface dots #/