MGridforceParamsList Class Reference

#include <MGridforceParams.h>

Public Member Functions
	MGridforceParamsList ()
	~MGridforceParamsList ()
void	clear ()
MGridforceParams *	find_key (const char *key)
int	index_for_key (const char *key)
MGridforceParams *	at_index (int idx)
MGridforceParams *	add (const char *key)
MGridforceParams *	get_first ()
void	pack_data (MOStream *msg)
void	unpack_data (MIStream *msg)

Static Public Member Functions
static int	atoBool (const char *s)

Detailed Description

Definition at line 50 of file MGridforceParams.h.

Constructor & Destructor Documentation

MGridforceParamsList::MGridforceParamsList ( )

inline

Definition at line 52 of file MGridforceParams.h.

References clear().

                         {
    clear();
  }

MGridforceParamsList::~MGridforceParamsList ( )

inline

Definition at line 56 of file MGridforceParams.h.

References clear().

  {
    MGFElem* cur;
    while (head != NULL) {
      cur = head;
      head = cur->nxt;
      delete cur;
    }
    clear();
  }

Member Function Documentation

MGridforceParams * MGridforceParamsList::add

(

const char *

key

)

Definition at line 75 of file MGridforceParams.C.

References find_key(), MGridforceParams::gridforceCol, MGridforceParams::gridforceFile, MGridforceParams::gridforceKey, MGridforceParams::gridforceQcol, MGridforceParams::gridforceVfile, and MGridforceParams::next.

Referenced by unpack_data().

{
    // If the key is already in the list, we can't add it
    if (find_key(key)!=NULL) {
      return NULL;
    }
    
    MGFElem* new_elem = new MGFElem();
    int len = strlen(key);
    MGridforceParams* elem = &(new_elem->elem);
    elem->gridforceKey = new char[len+1];
    strncpy(elem->gridforceKey,key,len+1);
    elem->gridforceVfile = NULL;
    elem->gridforceFile = NULL;
    elem->gridforceCol = NULL;
    elem->gridforceQcol = NULL;
    elem->next = NULL;
    new_elem->nxt = NULL;
    if (head == NULL) {
      head = new_elem;
    }
    if (tail != NULL) {
      tail->nxt = new_elem;
      tail->elem.next = elem;
    }
    tail = new_elem;
    n_elements++;
    
    return elem;
}

MGridforceParams * MGridforceParamsList::at_index

(

int

idx

)

Definition at line 53 of file MGridforceParams.C.

Referenced by Node::updateGridScale().

{
    MGFElem* cur = head;
    MGFElem* found = NULL;
    MGridforceParams* result = NULL;
    
    int counter = 0;
    while (found == NULL && cur != NULL) {
      if (counter == idx) {
        found = cur;
      } else {
        cur = cur->nxt;
        counter++;
      }
    }
    if (found != NULL) {
        result = &(found->elem);
    }
    return result;
}

static int MGridforceParamsList::atoBool ( const char *  s )

inlinestatic

Definition at line 90 of file MGridforceParams.h.

  {
    if (!strcasecmp(s, "on")) return 1;
    if (!strcasecmp(s, "off")) return 0;
    if (!strcasecmp(s, "true")) return 1;
    if (!strcasecmp(s, "false")) return 0;
    if (!strcasecmp(s, "yes")) return 1;
    if (!strcasecmp(s, "no")) return 0;
    if (!strcasecmp(s, "1")) return 1;
    if (!strcasecmp(s, "0")) return 0;
    return -1;
  }

void MGridforceParamsList::clear ( )

inline

Definition at line 70 of file MGridforceParams.h.

Referenced by MGridforceParamsList(), and ~MGridforceParamsList().

               {
    head = tail = NULL;
    n_elements = 0;
  }

MGridforceParams * MGridforceParamsList::find_key

(

const char *

key

)

Definition at line 13 of file MGridforceParams.C.

Referenced by add(), Node::reloadGridforceGrid(), and Node::updateGridScale().

{
    MGFElem* cur = head;
    MGFElem* found = NULL;
    MGridforceParams* result = NULL;
    
    while (found == NULL && cur != NULL) {
       if (!strcasecmp((cur->elem).gridforceKey,key)) {
        found = cur;
      } else {
        cur = cur->nxt;
      }
    }
    if (found != NULL) {
      result = &(found->elem);
    }
    return result;
}

MGridforceParams* MGridforceParamsList::get_first ( )

inline

Definition at line 80 of file MGridforceParams.h.

Referenced by Molecule::build_gridforce_params(), and pack_data().

                                {
    if (head == NULL) {
      return NULL;
    } else return &(head->elem);
  }

int MGridforceParamsList::index_for_key

(

const char *

key

)

Definition at line 32 of file MGridforceParams.C.

Referenced by colvarproxy_namd::init_volmap(), Node::reloadGridforceGrid(), and Node::updateGridScale().

{
    MGFElem* cur = head;
    MGFElem* found = NULL;
    int result = -1;
    
    int idx = 0;
    while (found == NULL && cur != NULL) {
       if (!strcasecmp((cur->elem).gridforceKey,key)) {
        found = cur;
      } else {
        cur = cur->nxt;
        idx++;
      }
    }
    if (found != NULL) {
        result = idx;
    }
    return result;
}

void MGridforceParamsList::pack_data

(

MOStream *

msg

)

Definition at line 106 of file MGridforceParams.C.

References get_first(), MGridforceParams::gridforceCheckSize, MGridforceParams::gridforceCol, MGridforceParams::gridforceCont, MGridforceParams::gridforceFile, MGridforceParams::gridforceKey, MGridforceParams::gridforceLite, MGridforceParams::gridforceQcol, MGridforceParams::gridforceScale, MGridforceParams::gridforceVfile, MGridforceParams::gridforceVOffset, MGridforceParams::gridforceVolts, NAMD_die(), MGridforceParams::next, and MOStream::put().

{
    int i = n_elements;
    msg->put(n_elements);
    MGridforceParams *elem = get_first();
    while (elem != NULL) {
      int len;
      len = strlen(elem->gridforceKey) + 1;
      msg->put(len);
      msg->put(len,elem->gridforceKey);

      len = strlen(elem->gridforceVfile) + 1;
      msg->put(len);
      msg->put(len,elem->gridforceVfile);

      Vector v = elem->gridforceScale;
      msg->put(&v);
      
      len = strlen(elem->gridforceFile) + 1;
      msg->put(len);
      msg->put(len,elem->gridforceFile);
      
      len = strlen(elem->gridforceCol) + 1;
      msg->put(len);
      msg->put(len,elem->gridforceCol);
      
      if (elem->gridforceQcol == NULL) 
        msg->put(1); // Qcol_is_null = true
      else {
        msg->put(0); // Qcol_is_null = false
        len = strlen(elem->gridforceQcol) + 1;
        msg->put(len);
        msg->put(len,elem->gridforceQcol);
      }
      
      v = elem->gridforceVOffset;
      msg->put(&v);
      
      short boolvals[6];
      boolvals[0] = (elem->gridforceCont[0] ? 1 : 0);
      boolvals[1] = (elem->gridforceCont[1] ? 1 : 0);
      boolvals[2] = (elem->gridforceCont[2] ? 1 : 0);
      boolvals[3] = (elem->gridforceVolts ? 1 : 0);
      boolvals[4] = (elem->gridforceLite ? 1 : 0);
      boolvals[5] = (elem->gridforceCheckSize ? 1 : 0);
      msg->put(6,boolvals);
      
      i--;
      elem = elem->next;
    }
    if (i != 0) {
      NAMD_die("MGridforceParams message packing error\n");
    }
    return;
}

void MGridforceParamsList::unpack_data

(

MIStream *

msg

)

Definition at line 162 of file MGridforceParams.C.

References add(), MIStream::get(), MGridforceParams::gridforceCheckSize, MGridforceParams::gridforceCol, MGridforceParams::gridforceCont, MGridforceParams::gridforceFile, MGridforceParams::gridforceLite, MGridforceParams::gridforceQcol, MGridforceParams::gridforceScale, MGridforceParams::gridforceVfile, MGridforceParams::gridforceVOffset, and MGridforceParams::gridforceVolts.

{
    int elements;
    msg->get(elements);
    
    for(int i=0; i < elements; i++) {
      // Get key
      int len;
      msg->get(len);
      char *key = new char[len];
      msg->get(len,key);
      MGridforceParams *elem = add(key);
      
      msg->get(len);
      char *str = new char[len];
      msg->get(len,str);
      elem->gridforceVfile = str;

      Vector v;
      msg->get(&v);
      elem->gridforceScale = v;
      
      msg->get(len);
      str = new char[len];
      msg->get(len,str);
      elem->gridforceFile = str;
      
      msg->get(len);
      str = new char[len];
      msg->get(len,str);
      elem->gridforceCol = str;
      
      int qcol_is_null;
      msg->get(qcol_is_null);
      if (qcol_is_null)
        elem->gridforceQcol = NULL;
      else {
        msg->get(len);
        str = new char[len];
        msg->get(len,str);
        elem->gridforceQcol = str;
      }
      
      msg->get(&v);
      elem->gridforceVOffset = v;
      
      short boolvals[6];
      msg->get(6,boolvals);
      elem->gridforceCont[0] = ( boolvals[0] != 0 );
      elem->gridforceCont[1] = ( boolvals[1] != 0 );
      elem->gridforceCont[2] = ( boolvals[2] != 0 );
      elem->gridforceVolts = ( boolvals[3] != 0 );
      elem->gridforceLite = ( boolvals[4] != 0 );
      elem->gridforceCheckSize = ( boolvals[5] != 0 );
      
      delete [] key;
    }
}

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The documentation for this class was generated from the following files:

• MGridforceParams.h
• MGridforceParams.C