LincsSolver.C File Reference

#include <cstdlib>
#include <cerrno>
#include <cstdio>
#include <cstring>
#include "LincsSolver.h"
#include <cmath>

Go to the source code of this file.

Classes
struct	sparseMatrix
struct	atomData
struct	constraintTuple

Macros
#define	BUFFSIZE   1024

Typedefs
typedef struct atomData	atomData
typedef struct constraintTuple	constraintTuple

Functions
static void *	Malloc (size_t size)
static void *	Realloc (void *src, size_t size)
static void *	Calloc (size_t size, size_t elem)
static int	intPairCmp (const void *a1, const void *a2)
static int	intCmp (const void *a1, const void *a2)
static void	swapInt (int *v, int a, int b)
static void	swapBigReal (BigReal *v, int a, int b)
static void	swapVector3 (BigReal *v, int a, int b)

Macro Definition Documentation

BUFFSIZE

#define BUFFSIZE   1024

Definition at line 12 of file LincsSolver.C.

Typedef Documentation

atomData

typedef struct atomData atomData

constraintTuple

typedef struct constraintTuple constraintTuple

Function Documentation

Calloc()

static void* Calloc ( size_t  size, size_t  elem  )

static

Definition at line 61 of file LincsSolver.C.

References NAMD_die().

{
    void* ptr = calloc(size, elem);
    if(errno != 0)
    {
        perror("calloc error");
        NAMD_die("calloc error");
    }
    return ptr;
}

intCmp()

static int intCmp ( const void *  a1, const void *  a2  )

static

Definition at line 172 of file LincsSolver.C.

{
    int* a = (int*)a1;
    int* b = (int*)a2;
    if(*a < *b)
        return -1;
    else if(*a > *b)
        return 1;
    else
        return 0;
}

intPairCmp()

static int intPairCmp ( const void *  a1, const void *  a2  )

static

Definition at line 155 of file LincsSolver.C.

References constraintTuple::i, and constraintTuple::j.

{
    constraintTuple* a = (constraintTuple*)a1;
    constraintTuple* b = (constraintTuple*)a2;
    if(a->i < b->i)
        return -1;
    else if(a->i > b->i)
        return 1;
    else
    {
        if(a->j < b->j)
            return -1;
        else
            return 1;
    }
}

Malloc()

static void* Malloc ( size_t  size )

static

Definition at line 37 of file LincsSolver.C.

References NAMD_die().

Referenced by Realloc(), and LincsSolver::solve().

{
    void* ptr = malloc(size);
    if(errno != 0)
    {
        perror("malloc error");
        NAMD_die("malloc error");
    }
    return ptr;
}

Realloc()

static void* Realloc ( void *  src, size_t  size  )

static

Definition at line 48 of file LincsSolver.C.

References Malloc(), and NAMD_die().

{
    if(src == NULL)
        return Malloc(size);
    void* ptr = realloc(src, size);
    if(errno != 0)
    {
        perror("realloc error");
        NAMD_die("realloc error");
    }
    return ptr;
}

swapBigReal()

static void swapBigReal ( BigReal *  v, int  a, int  b  )

static

Definition at line 202 of file LincsSolver.C.

{
    BigReal tmp = v[a];
    v[a] = v[b];
    v[b] = tmp;
}

swapInt()

static void swapInt ( int *  v, int  a, int  b  )

static

Definition at line 195 of file LincsSolver.C.

{
    int tmp = v[a];
    v[a] = v[b];
    v[b] = tmp;
}

swapVector3()

static void swapVector3 ( BigReal *  v, int  a, int  b  )

static

Definition at line 209 of file LincsSolver.C.

{
    BigReal tmp;
    for(int i = 0; i < 3; ++i)
    {
        tmp = v[3*a+i];
        v[3*a+i] = v[3*b+i];
        v[3*b+i] = tmp;
    }
}