From d5d78a49c6b51fb1f6f0661d063034eaf65e02f7 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Wed, 25 Sep 2019 09:20:36 +0000
Subject: [PATCH] Constant volume and constant area fix. Removed spherical harmonics calculations in simulations. No ulm2.cvs and state.dat files are produced anymore
---
src/general.h | 134 ++++++++++++++++++++++++++++++++++----------
1 files changed, 104 insertions(+), 30 deletions(-)
diff --git a/src/general.h b/src/general.h
index 8da1878..2dd63d8 100644
--- a/src/general.h
+++ b/src/general.h
@@ -1,8 +1,10 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
#ifndef _GENERAL_H
#define _GENERAL_H
#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 +49,8 @@
#define TS_FAIL 1
/* CONSTANTS */
+
+#define TS_ID_FILAMENT 1
/* DATA TYPES */
/** @brief Sets the default datatype for ts_double
@@ -152,7 +156,8 @@
ts_double projArea;
ts_double relR;
ts_double solAngle;
- struct ts_poly *grafted_poly;
+ struct ts_poly *grafted_poly;
+ struct ts_cluster *cluster;
};
typedef struct ts_vertex ts_vertex;
@@ -166,10 +171,11 @@
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;
@@ -189,11 +195,13 @@
ts_double znorm;
ts_double area; // firstly needed for sh.c
ts_double volume; // firstly needed for sh.c
+ ts_double energy;
};
typedef struct ts_triangle ts_triangle;
struct ts_triangle_list{
ts_uint n;
+ ts_double a0;
ts_triangle **tria;
};
typedef struct ts_triangle_list ts_triangle_list;
@@ -211,13 +219,15 @@
ts_cell **cell;
ts_double dcell;
ts_double shift;
- ts_double max_occupancy;
+ ts_uint 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;
@@ -242,6 +252,58 @@
typedef struct ts_poly_list ts_poly_list;
+typedef struct{
+ ts_float z_max;
+ ts_float z_min;
+ ts_int force_switch;
+} ts_confinement_plane;
+
+typedef struct {
+ long int nshell;
+ long int ncxmax;
+ long int ncymax;
+ long int nczmax;
+ long int npoly;
+ long int nmono;
+ long int internal_poly;
+ long int nfil;
+ long int nfono;
+ long int R_nucleus;
+ ts_double R_nucleusX;
+ ts_double R_nucleusY;
+ ts_double R_nucleusZ;
+ long int pswitch;
+ long int constvolswitch;
+ long int constareaswitch;
+ long int stretchswitch;
+ ts_double xkA0;
+ 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;
+ long int number_of_vertices_with_c0;
+ ts_double c0;
+ ts_double w;
+ ts_double F;
+ long int plane_confinement_switch;
+ ts_double plane_d;
+ ts_double plane_F;
+} ts_tape;
+
+
typedef struct {
@@ -256,43 +318,47 @@
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_double R_nucleusX;
+ ts_double R_nucleusY;
+ ts_double R_nucleusZ;
+ ts_double nucleus_center[3];
+ ts_double area;
+ ts_confinement_plane confinement_plane;
} 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;
+struct ts_cluster{
+ ts_uint nvtx;
+ ts_uint idx;
+ ts_vertex **vtx;
+};
+
+typedef struct ts_cluster ts_cluster;
+
+typedef struct{
+ ts_uint n;
+ ts_cluster **cluster;
+} ts_cluster_list;
+
/* GLOBAL VARIABLES */
int quiet;
-
-
+ts_double V0;
+ts_double A0;
+ts_double epsvol;
+ts_double epsarea;
/* FUNCTIONS */
/** Non-fatal error function handler:
@@ -313,4 +379,12 @@
#define VTX(n) &(vlist->vtx[n])
#define VTX_DATA(n) vlist->vtx[n].data
+
+/* FOR PID GENERATION ROUTINE */
+#define CPF_CLOEXEC 1
+
+int createPidFile(const char *progName, const char *pidFile, int flags);
+
+int lockRegion(int fd, int type, int whence, int start, int len);
+char *libVersion();
#endif
--
Gitblit v1.9.3