From 48bb92b75443c452e2a873d01be92bfe419e26bc Mon Sep 17 00:00:00 2001
From: mihaf <miha.fosnaric@gmail.com>
Date: Thu, 06 Feb 2014 12:04:07 +0000
Subject: [PATCH] Adding polymers MC steps (not done yet)...
---
src/general.h | 129 +++++++++++++++++++++++++++++-------------
1 files changed, 88 insertions(+), 41 deletions(-)
diff --git a/src/general.h b/src/general.h
index 340ed27..0372e7a 100644
--- a/src/general.h
+++ b/src/general.h
@@ -2,15 +2,17 @@
#define _GENERAL_H
#include<stdarg.h>
+#include<stdio.h>
/* @brief This is a header file, defining general constants and structures.
* @file header.h
* @author Samo Penic
* @date 5.3.2001
- *
+ *
* Header file for general inclusion in all the code, defining data structures
* and general constans. All datatypes used in the code is also defined here.
*
+ * Miha: branch trisurf-polyel
*/
/* Defines */
@@ -109,12 +111,27 @@
/* STRUCTURES */
+
+/** @brief Data structure for keeping the coordinates in selected coordinate
+ * system
+ */
+#define TS_COORD_CARTESIAN 0
+#define TS_COORD_SPHERICAL 1
+#define TS_COORD_CYLINDRICAL 2
+
+typedef struct {
+ ts_double e1;
+ ts_double e2;
+ ts_double e3;
+ ts_uint coord_type;
+} ts_coord;
+
/** @brief Data structure of all data connected to a vertex
*
- * ts_vertex_data holds the data for one single point (bead, vertex). To understand how to use it
+ * ts_vertex holds the data for one single point (bead, vertex). To understand how to use it
* here is a detailed description of the fields in the data structure. */
-struct ts_vertex_data {
- ts_uint idx; /**< Represents index of the vertex point. Should become obsolete, since it is also present in ts_vertex structure. */
+struct ts_vertex {
+ ts_uint idx;
ts_double x; /**< The x coordinate of vertex. */
ts_double y; /**< The y coordinate of vertex. */
ts_double z; /**< The z coordinate of vertex. */
@@ -133,12 +150,10 @@
ts_double xk;
ts_double c;
ts_uint id;
-};
-typedef struct ts_vertex_data ts_vertex_data;
-
-struct ts_vertex {
- ts_uint idx;
- ts_vertex_data *data;
+ ts_double projArea;
+ ts_double relR;
+ ts_double solAngle;
+ struct ts_poly *grafted_poly;
};
typedef struct ts_vertex ts_vertex;
@@ -148,18 +163,13 @@
} ts_vertex_list;
-
-/** ts_bond_data is a structure that describes a bond */
-typedef struct {
+struct ts_bond {
+ ts_uint idx;
ts_vertex *vtx1;
ts_vertex *vtx2;
ts_double bond_length;
ts_double bond_length_dual;
-} ts_bond_data;
-
-struct ts_bond {
- ts_uint idx;
- ts_bond_data *data;
+ ts_bool tainted;
};
typedef struct ts_bond ts_bond;
@@ -169,22 +179,16 @@
};
typedef struct ts_bond_list ts_bond_list;
-/** ts_triangle_data is a structure that describes a triangle */
-struct ts_triangle_data {
- ts_uint idx;
+struct ts_triangle {
+ ts_uint idx;
ts_vertex *vertex[3];
ts_uint neigh_no;
struct ts_triangle **neigh;
ts_double xnorm;
ts_double ynorm;
ts_double znorm;
-
-};
-typedef struct ts_triangle_data ts_triangle_data;
-
-struct ts_triangle {
- ts_uint idx;
- ts_triangle_data *data;
+ ts_double area; // firstly needed for sh.c
+ ts_double volume; // firstly needed for sh.c
};
typedef struct ts_triangle ts_triangle;
@@ -194,27 +198,70 @@
};
typedef struct ts_triangle_list ts_triangle_list;
+
typedef struct ts_cell {
ts_uint idx;
ts_vertex **vertex;
ts_uint nvertex;
-} ts_cell;
+} ts_cell;
-typedef struct {
- ts_vertex *vlist;
- ts_bond *blist;
- ts_triangle *tlist;
- ts_cell *clist;
- ts_uint nshell;
+typedef struct ts_cell_list{
+ ts_uint ncmax[3];
+ ts_uint cellno;
+ ts_cell **cell;
ts_double dcell;
ts_double shift;
ts_double max_occupancy;
- ts_uint ncmax[3];
- ts_double bending_rigidity;
- ts_double dmax;
- ts_double stepsize;
- ts_double cm[3];
+} ts_cell_list;
+
+
+typedef struct {
+ ts_uint l;
+ ts_double **ulm;
+ ts_double **sumUlm2;
+ ts_uint N;
+ ts_double **co;
+ ts_double ***Ylmi;
+} ts_spharm;
+
+
+
+struct ts_poly {
+ ts_vertex_list *vlist;
+ ts_bond_list *blist;
+ ts_vertex *grafted_vtx;
+ ts_double k;
+};
+typedef struct ts_poly ts_poly;
+
+
+struct ts_poly_list {
+ ts_uint n;
+ ts_poly **poly;
+};
+typedef struct ts_poly_list ts_poly_list;
+
+
+
+
+typedef struct {
+ ts_vertex_list *vlist;
+ ts_bond_list *blist;
+ ts_triangle_list *tlist;
+ ts_cell_list *clist;
+ ts_uint nshell;
+ ts_double bending_rigidity;
+ ts_double dmax;
+ ts_double stepsize;
+ ts_double cm[3];
+ ts_double volume;
+ ts_spharm *sphHarmonics;
+
+ ts_poly_list *poly_list;
+ ts_double spring_constant;
} ts_vesicle;
+
+
/* GLOBAL VARIABLES */
@@ -237,7 +284,7 @@
*/
void fatal(char *text, ts_int errcode);
-//ts_uint ts_fprintf(FILE *fd, char *fmt, va_list ap);
+ts_uint ts_fprintf(FILE *fd, char *fmt, ...);
#define VTX(n) &(vlist->vtx[n])
#define VTX_DATA(n) vlist->vtx[n].data
--
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