OOPSE/libmdtools/SimState.cpp

#include <iostream>

#include <stdlib.h>
#include <stdio.h>

#include "simError.h"
#include "SimState.hpp"


SimState::SimState(){

  nElements = 0;
  arraysAllocated = false;

  pos  = NULL;
  vel  = NULL;
  frc  = NULL;
  trq  = NULL;
  Amat = NULL;
  mu   = NULL;
  ul   = NULL;
}


SimState::~SimState(){

  if(pos  != NULL) delete[] pos;
  if(vel  != NULL) delete[] vel;
  if(frc  != NULL) delete[] frc;
  if(trq  != NULL) delete[] trq;
  if(Amat != NULL) delete[] Amat;
  if(mu   != NULL) delete[] mu;
  if(ul   != NULL) delete[] ul;  

}


void SimState::createArrays (int the_nElements) {
  int i, index3, index9;

  if( arraysAllocated ){

    sprintf( painCave.errMsg,
             "Someone has attempted to allocate SimState arrays before "
             "deallocating the previous arrays.\n" );
    painCave.isFatal = 1;
    simError();
  }

  nElements = the_nElements;

  pos  = new double[nElements*3];
  vel  = new double[nElements*3];
  frc  = new double[nElements*3];
  trq  = new double[nElements*3];
  Amat = new double[nElements*9];
  mu   = new double[nElements];
  ul   = new double[nElements*3];
  
  // init directional values to zero
  
  for( i=0; i<nElements; i++){
    index3 = i*3;
    index9 = i*9;
    
    trq[index3+0] = 0.0;
    trq[index3+1] = 0.0;
    trq[index3+2] = 0.0;
    
    Amat[index9+0] = 1.0;
    Amat[index9+1] = 0.0;
    Amat[index9+2] = 0.0;
    
    Amat[index9+3] = 0.0;
    Amat[index9+4] = 1.0;
    Amat[index9+5] = 0.0;
    
    Amat[index9+6] = 0.0;
    Amat[index9+7] = 0.0;
    Amat[index9+8] = 1.0;
    
    mu[i] = 0.0;    
    
    ul[index3+0] = 1.0;
    ul[index3+1] = 0.0;
    ul[index3+2] = 0.0;
  }

  arraysAllocated = true;
}

void SimState::destroyArrays( void ){

  if(pos  != NULL) delete[] pos;
  if(vel  != NULL) delete[] vel;
  if(frc  != NULL) delete[] frc;
  if(trq  != NULL) delete[] trq;
  if(Amat != NULL) delete[] Amat;
  if(mu   != NULL) delete[] mu;
  if(ul   != NULL) delete[] ul;  

  pos  = NULL;
  vel  = NULL;
  frc  = NULL;
  trq  = NULL;
  Amat = NULL;
  mu   = NULL;
  ul   = NULL;

  arraysAllocated = false;
  nElements = 0;
}

void SimState::getAtomPointers( int index,
                                double** the_pos,
                                double** the_vel,
                                double** the_frc,
                                double** the_trq,
                                double** the_Amat,
                                double** the_mu, 
                                double** the_ul ){
  int index3, index9;

  if( arraysAllocated ){
    
    index3 = index*3;
    index9 = index*9;
    
    *the_pos  = &(pos[index3]);
    *the_vel  = &(vel[index3]); 
    *the_frc  = &(frc[index3]); 
    *the_trq  = &(trq[index3]); 
    *the_Amat = &(Amat[index9]);
    *the_mu   = &(mu[index]); 
    *the_ul   = &(ul[index3]);
  }
  else{

    sprintf( painCave.errMsg,
             "Atom %d attempted to access its arrays before they had been"
             " allocated\n",
             index );
    painCave.isFatal = 1;
    simError();
  }
}
Revision:	829
Committed:	Tue Oct 28 16:03:37 2003 UTC (20 years, 8 months ago) by gezelter
File size:	2829 byte(s)
Log Message:	replace c++ header stuff with more portable c header stuff Also, mod file fixes and portability changes Some fortran changes will need to be reversed.
#	Content
1	#include <iostream>
2
3	#include <stdlib.h>
4	#include <stdio.h>
5
6	#include "simError.h"
7	#include "SimState.hpp"
8
9
10	SimState::SimState(){
11
12	nElements = 0;
13	arraysAllocated = false;
14
15	pos = NULL;
16	vel = NULL;
17	frc = NULL;
18	trq = NULL;
19	Amat = NULL;
20	mu = NULL;
21	ul = NULL;
22	}
23
24
25	SimState::~SimState(){
26
27	if(pos != NULL) delete[] pos;
28	if(vel != NULL) delete[] vel;
29	if(frc != NULL) delete[] frc;
30	if(trq != NULL) delete[] trq;
31	if(Amat != NULL) delete[] Amat;
32	if(mu != NULL) delete[] mu;
33	if(ul != NULL) delete[] ul;
34
35	}
36
37
38	void SimState::createArrays (int the_nElements) {
39	int i, index3, index9;
40
41	if( arraysAllocated ){
42
43	sprintf( painCave.errMsg,
44	"Someone has attempted to allocate SimState arrays before "
45	"deallocating the previous arrays.\n" );
46	painCave.isFatal = 1;
47	simError();
48	}
49
50	nElements = the_nElements;
51
52	pos = new double[nElements*3];
53	vel = new double[nElements*3];
54	frc = new double[nElements*3];
55	trq = new double[nElements*3];
56	Amat = new double[nElements*9];
57	mu = new double[nElements];
58	ul = new double[nElements*3];
59
60	// init directional values to zero
61
62	for( i=0; i<nElements; i++){
63	index3 = i*3;
64	index9 = i*9;
65
66	trq[index3+0] = 0.0;
67	trq[index3+1] = 0.0;
68	trq[index3+2] = 0.0;
69
70	Amat[index9+0] = 1.0;
71	Amat[index9+1] = 0.0;
72	Amat[index9+2] = 0.0;
73
74	Amat[index9+3] = 0.0;
75	Amat[index9+4] = 1.0;
76	Amat[index9+5] = 0.0;
77
78	Amat[index9+6] = 0.0;
79	Amat[index9+7] = 0.0;
80	Amat[index9+8] = 1.0;
81
82	mu[i] = 0.0;
83
84	ul[index3+0] = 1.0;
85	ul[index3+1] = 0.0;
86	ul[index3+2] = 0.0;
87	}
88
89	arraysAllocated = true;
90	}
91
92	void SimState::destroyArrays( void ){
93
94	if(pos != NULL) delete[] pos;
95	if(vel != NULL) delete[] vel;
96	if(frc != NULL) delete[] frc;
97	if(trq != NULL) delete[] trq;
98	if(Amat != NULL) delete[] Amat;
99	if(mu != NULL) delete[] mu;
100	if(ul != NULL) delete[] ul;
101
102	pos = NULL;
103	vel = NULL;
104	frc = NULL;
105	trq = NULL;
106	Amat = NULL;
107	mu = NULL;
108	ul = NULL;
109
110	arraysAllocated = false;
111	nElements = 0;
112	}
113
114	void SimState::getAtomPointers( int index,
115	double** the_pos,
116	double** the_vel,
117	double** the_frc,
118	double** the_trq,
119	double** the_Amat,
120	double** the_mu,
121	double** the_ul ){
122	int index3, index9;
123
124	if( arraysAllocated ){
125
126	index3 = index*3;
127	index9 = index*9;
128
129	*the_pos = &(pos[index3]);
130	*the_vel = &(vel[index3]);
131	*the_frc = &(frc[index3]);
132	*the_trq = &(trq[index3]);
133	*the_Amat = &(Amat[index9]);
134	*the_mu = &(mu[index]);
135	*the_ul = &(ul[index3]);
136	}
137	else{
138
139	sprintf( painCave.errMsg,
140	"Atom %d attempted to access its arrays before they had been"
141	" allocated\n",
142	index );
143	painCave.isFatal = 1;
144	simError();
145	}
146	}