From 0af0cf6ac748ba9c135c9ca0a23cdd6cbf50caf1 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Fri, 13 Jun 2014 10:27:19 +0000
Subject: [PATCH] First attempt to calculate points of cross-section
---
src/general.h | 82 +++++++++++++++++++++++++++-------------
1 files changed, 55 insertions(+), 27 deletions(-)
diff --git a/src/general.h b/src/general.h
index 8da1878..ef57b1e 100644
--- a/src/general.h
+++ b/src/general.h
@@ -3,6 +3,7 @@
#include<stdarg.h>
#include<stdio.h>
+#include<gsl/gsl_complex.h>
/* @brief This is a header file, defining general constants and structures.
* @file header.h
* @author Samo Penic
@@ -47,6 +48,8 @@
#define TS_FAIL 1
/* CONSTANTS */
+
+#define TS_ID_FILAMENT 1
/* DATA TYPES */
/** @brief Sets the default datatype for ts_double
@@ -125,6 +128,12 @@
ts_uint coord_type;
} ts_coord;
+
+typedef struct {
+ ts_double N;
+ ts_coord *coord;
+} ts_coord_list;
+
/** @brief Data structure of all data connected to a vertex
*
* ts_vertex holds the data for one single point (bead, vertex). To understand how to use it
@@ -166,10 +175,11 @@
ts_uint idx;
ts_vertex *vtx1;
ts_vertex *vtx2;
- ts_double bond_length;
- ts_double bond_length_dual;
- ts_bool tainted;
+ ts_double bond_length;
+ ts_double bond_length_dual;
+ ts_bool tainted; //TODO: remove
ts_double energy;
+ ts_double x,y,z;
};
typedef struct ts_bond ts_bond;
@@ -212,12 +222,14 @@
ts_double dcell;
ts_double shift;
ts_double max_occupancy;
+ ts_double dmin_interspecies;
} ts_cell_list;
typedef struct {
ts_uint l;
ts_double **ulm;
+ gsl_complex **ulmComplex;
ts_double **sumUlm2;
ts_uint N;
ts_double **co;
@@ -243,6 +255,39 @@
+typedef struct {
+ long int nshell;
+ long int ncxmax;
+ long int ncymax;
+ long int nczmax;
+ long int npoly;
+ long int nmono;
+ long int nfil;
+ long int nfono;
+ long int R_nucleus;
+ long int pswitch;
+ long int constvolswitch;
+ ts_double constvolprecision;
+ char *multiprocessing;
+ long int brezveze0;
+ long int brezveze1;
+ long int brezveze2;
+ ts_double xk0;
+ ts_double dmax;
+ ts_double dmin_interspecies;
+ ts_double stepsize;
+ ts_double kspring;
+ ts_double xi;
+ ts_double pressure;
+ long int iterations;
+ long int inititer;
+ long int mcsweeps;
+ long int quiet;
+ long int shc;
+} ts_tape;
+
+
+
typedef struct {
ts_vertex_list *vlist;
@@ -256,37 +301,20 @@
ts_double cm[3];
ts_double volume;
ts_spharm *sphHarmonics;
-
+// Polymers outside the vesicle and attached to the vesicle membrane (polymer brush):
ts_poly_list *poly_list;
+// Filaments inside the vesicle (not attached to the vesicel membrane:
+ ts_poly_list *filament_list;
+
ts_double spring_constant;
ts_double pressure;
ts_int pswitch;
+ ts_tape *tape;
+ ts_double R_nucleus;
+
} ts_vesicle;
-
-typedef struct {
- long int nshell;
- long int ncxmax;
- long int ncymax;
- long int nczmax;
- long int npoly;
- long int nmono;
- long int pswitch;
- char *multiprocessing;
- long int brezveze0;
- long int brezveze1;
- long int brezveze2;
- ts_double xk0;
- ts_double dmax;
- ts_double stepsize;
- ts_double kspring;
- ts_double pressure;
- long int iterations;
- long int inititer;
- long int mcsweeps;
- long int quiet;
-} ts_tape;
/* GLOBAL VARIABLES */
--
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