bool WriteGromos96(ostream &ofs,OBMol &mol,double fac)
{
char type_name[10];
char res_name[10],padded_name[10];
char buffer[BUFF_SIZE];
int res_num;
sprintf(buffer,"#GENERATED BY OPEN BABEL %s",BABEL_VERSION);
ofs << buffer << endl;
/* GROMOS wants a TITLE block, so let's write one*/
sprintf(buffer,"TITLE\n%s\nEND",mol.GetTitle());
ofs << buffer << endl;
ofs << "POSITION" << endl;
OBAtom *atom;
OBResidue *res;
vector<OBNodeBase*>::iterator i;
for(atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
{
if (res = atom->GetResidue())
{
strcpy(res_name,(char*)res->GetName().c_str());
strcpy(type_name,(char*)res->GetAtomID(atom).c_str());
res_num = res->GetNum();
}
else
{
strcpy(type_name,etab.GetSymbol(atom->GetAtomicNum()));
strcpy(res_name,"UNK");
sprintf(padded_name,"%2s",type_name);
strcpy(type_name,padded_name);
res_num = 1;
}
sprintf(buffer,"%5d %5s %5s %6d %15.5f %15.5f %15.5f",
res_num,res_name,type_name,atom->GetIdx(),
atom->x()*fac,atom->y()*fac,atom->z()*fac);
ofs << buffer << endl;
if (!(atom->GetIdx()%10))
{
sprintf(buffer,"# %d",atom->GetIdx());
ofs << buffer << endl;
}
}
ofs << "END" << endl;
return(true);
}
bool MOL2Format::WriteMolecule(OBBase* pOb, OBConversion* pConv)
{
OBMol* pmol = dynamic_cast<OBMol*>(pOb);
if(pmol==NULL)
return false;
//Define some references so we can use the old parameter names
ostream &ofs = *pConv->GetOutStream();
OBMol &mol = *pmol;
bool ligandsOnly = pConv->IsOption("l", OBConversion::OUTOPTIONS)!=NULL;
//The old code follows....
string str,str1;
char buffer[BUFF_SIZE],label[BUFF_SIZE];
char rnum[BUFF_SIZE],rlabel[BUFF_SIZE];
ofs << "@<TRIPOS>MOLECULE" << endl;
str = mol.GetTitle();
if (str.empty())
ofs << "*****" << endl;
else
ofs << str << endl;
snprintf(buffer, BUFF_SIZE," %d %d 0 0 0", mol.NumAtoms(),mol.NumBonds());
ofs << buffer << endl;
ofs << "SMALL" << endl;
OBPairData *dp = (OBPairData*)mol.GetData("PartialCharges");
if (dp != NULL) {
// Tripos spec says:
// NO_CHARGES, DEL_RE, GASTEIGER, GAST_HUCK, HUCKEL, PULLMAN,
// GAUSS80_CHARGES, AMPAC_CHARGES, MULLIKEN_CHARGES, DICT_ CHARGES,
// MMFF94_CHARGES, USER_CHARGES
if (dp->GetValue() == "Mulliken")
ofs << "MULLIKEN_CHARGES" << endl;
else // should pick from the Tripos types
ofs << "GASTEIGER" << endl;
}
else { // No idea what these charges are... all our code sets "PartialCharges"
ofs << "GASTEIGER" << endl;
}
ofs << "Energy = " << mol.GetEnergy() << endl;
if (mol.HasData(OBGenericDataType::CommentData))
{
OBCommentData *cd = (OBCommentData*)mol.GetData(OBGenericDataType::CommentData);
ofs << cd->GetData();
}
ofs << endl;
ofs << "@<TRIPOS>ATOM" << endl;
OBAtom *atom;
OBResidue *res;
vector<OBAtom*>::iterator i;
vector<int> labelcount;
labelcount.resize( etab.GetNumberOfElements() );
ttab.SetFromType("INT");
ttab.SetToType("SYB");
for (atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
{
//
// Use sequentially numbered atom names if no residues
//
snprintf(label,BUFF_SIZE, "%s%d",
etab.GetSymbol(atom->GetAtomicNum()),
++labelcount[atom->GetAtomicNum()]);
strcpy(rlabel,"<1>");
strcpy(rnum,"1");
str = atom->GetType();
ttab.Translate(str1,str);
//
// Use original atom names if there are residues
//
if (!ligandsOnly && (res = atom->GetResidue()) )
{
// use original atom names defined by residue
snprintf(label,BUFF_SIZE,"%s",(char*)res->GetAtomID(atom).c_str());
// make sure that residue name includes its number
snprintf(rlabel,BUFF_SIZE,"%s%d",res->GetName().c_str(), res->GetNum());
snprintf(rnum,BUFF_SIZE,"%d",res->GetNum());
}
snprintf(buffer,BUFF_SIZE,"%7d%1s%-6s%12.4f%10.4f%10.4f%1s%-5s%4s%1s %-8s%10.4f",
atom->GetIdx(),"",label,
atom->GetX(),atom->GetY(),atom->GetZ(),
"",str1.c_str(),
rnum,"",rlabel,
atom->GetPartialCharge());
ofs << buffer << endl;
}
ofs << "@<TRIPOS>BOND" << endl;
OBBond *bond;
vector<OBBond*>::iterator j;
OBSmartsPattern pat;
string s1, s2;
for (bond = mol.BeginBond(j);bond;bond = mol.NextBond(j))
{
s1 = bond->GetBeginAtom()->GetType();
s2 = bond->GetEndAtom()->GetType();
if (bond->IsAromatic() || s1 == "O.co2" || s2 == "O.co2")
strcpy(label,"ar");
else if (bond->IsAmide())
strcpy(label,"am");
else
snprintf(label,BUFF_SIZE,"%d",bond->GetBO());
snprintf(buffer, BUFF_SIZE,"%6d%6d%6d%3s%2s",
bond->GetIdx()+1,bond->GetBeginAtomIdx(),bond->GetEndAtomIdx(),
"",label);
ofs << buffer << endl;
}
// NO trailing blank line (PR#1868929).
// ofs << endl;
return(true);
}
bool GROMOS96Format::WriteMolecule(OBBase* pOb, OBConversion* pConv)
{
OBMol* pmol = dynamic_cast<OBMol*>(pOb);
if(pmol==NULL)
return false;
//Define some references so we can use the old parameter names
ostream &ofs = *pConv->GetOutStream();
OBMol &mol = *pmol;
double fac = pConv->IsOption("n") ? 0.1 : 1.0; //new framework
char type_name[16];
char res_name[16];
char buffer[BUFF_SIZE];
string res_num;
snprintf(buffer, BUFF_SIZE, "#GENERATED BY OPEN BABEL %s\n",BABEL_VERSION);
ofs << buffer;
/* GROMOS wants a TITLE block, so let's write one*/
ofs << "TITLE\n" << mol.GetTitle() << "\nEND\n";
ofs << "POSITION\n";
OBAtom *atom;
OBResidue *res;
vector<OBAtom*>::iterator i;
for(atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
{
if ( (res = atom->GetResidue()) )
{
// 16 = sizeof(res_name) and sizeof(type_name)
strncpy(res_name,(char*)res->GetName().c_str(), 16);
res_name[15] = '\0';
strncpy(type_name,(char*)res->GetAtomID(atom).c_str(), 16);
type_name[15] = '\0';
res_num = res->GetNumString();
}
else
{
strncpy(type_name,OBElements::GetSymbol(atom->GetAtomicNum()), 16);
strcpy(res_name,"UNK");
res_num = "1";
}
snprintf(buffer, BUFF_SIZE, "%5s %5s %5s %6d %15.5f %15.5f %15.5f\n",
res_num.c_str(),res_name,type_name,atom->GetIdx(),
atom->x()*fac,atom->y()*fac,atom->z()*fac);
ofs << buffer;
if (!(atom->GetIdx()%10))
{
snprintf(buffer, BUFF_SIZE, "# %d\n",atom->GetIdx());
ofs << buffer;
}
}
ofs << "END\n";
return(true);
}
bool PDBFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv)
{
OBMol* pmol = dynamic_cast<OBMol*>(pOb);
if(pmol==NULL)
return false;
//Define some references so we can use the old parameter names
ostream &ofs = *pConv->GetOutStream();
OBMol &mol = *pmol;
unsigned int i;
char buffer[BUFF_SIZE];
char type_name[10], padded_name[10];
char the_res[10];
char the_chain = ' ';
const char *element_name;
int res_num;
bool het=true;
int model_num = 0;
if (!pConv->IsLast() || pConv->GetOutputIndex() > 1)
{ // More than one molecule record
model_num = pConv->GetOutputIndex(); // MODEL 1-based index
snprintf(buffer, BUFF_SIZE, "MODEL %8d", model_num);
ofs << buffer << endl;
}
// write back all fields (REMARKS, HELIX, SHEET, SITE, ...)
bool compndWritten = false;
bool authorWritten = false;
std::vector<OBGenericData*> pairData = mol.GetAllData(OBGenericDataType::PairData);
for (std::vector<OBGenericData*>::iterator data = pairData.begin(); data != pairData.end(); ++data) {
OBPairData *pd = static_cast<OBPairData*>(*data);
string attr = pd->GetAttribute();
// filter to make sure we are writing pdb fields only
if (attr != "HEADER" && attr != "OBSLTE" && attr != "TITLE" && attr != "SPLIT" &&
attr != "CAVEAT" && attr != "COMPND" && attr != "SOURCE" && attr != "KEYWDS" &&
attr != "EXPDTA" && attr != "NUMMDL" && attr != "MDLTYP" && attr != "AUTHOR" &&
attr != "REVDAT" && attr != "SPRSDE" && attr != "JRNL" && attr != "REMARK" &&
attr != "DBREF" && attr != "DBREF1" && attr != "DBREF2" && attr != "SEQADV" &&
attr != "SEQRES" && attr != "MODRES" && attr != "HET" && attr != "HETNAM" &&
attr != "HETSYN" && attr != "FORMUL" && attr != "HELIX" && attr != "SHEET" &&
attr != "SSBOND" && attr != "LINK" && attr != "CISPEP" && attr != "SITE" &&
attr != "ORIGX1" && attr != "ORIGX2" && attr != "ORIGX3" && attr != "SCALE1" &&
attr != "SCALE2" && attr != "SCALE3" && attr != "MATRIX1" && attr != "MATRIX2" &&
attr != "MATRIX3" && attr != "MODEL")
continue;
if (attr == "COMPND")
compndWritten = true;
if (attr == "AUTHOR")
authorWritten = true;
// compute spacing needed. HELIX, SITE, HET, ... are trimmed when reading
int nSpacing = 6 - attr.size();
for (int i = 0; i < nSpacing; ++i)
attr += " ";
std::string lines = pd->GetValue();
string::size_type last = 0;
string::size_type pos = lines.find('\n');
while (last != string::npos) {
string line = lines.substr(last, pos - last);
if (pos == string::npos)
last = string::npos;
else
last = pos + 1;
pos = lines.find('\n', last);
ofs << attr << line << endl;
}
}
if (!compndWritten) {
if (strlen(mol.GetTitle()) > 0)
snprintf(buffer, BUFF_SIZE, "COMPND %s ",mol.GetTitle());
else
snprintf(buffer, BUFF_SIZE, "COMPND UNNAMED");
ofs << buffer << endl;
}
if (!authorWritten) {
snprintf(buffer, BUFF_SIZE, "AUTHOR GENERATED BY OPEN BABEL %s",BABEL_VERSION);
ofs << buffer << endl;
}
// Write CRYST1 record, containing unit cell parameters, space group
// and Z value (supposed to be 1)
if (pmol->HasData(OBGenericDataType::UnitCell))
{
OBUnitCell *pUC = (OBUnitCell*)pmol->GetData(OBGenericDataType::UnitCell);
if(pUC->GetSpaceGroup()){
string tmpHM=pUC->GetSpaceGroup()->GetHMName();
// Do we have an extended HM symbol, with origin choice as ":1" or ":2" ? If so, remove it.
size_t n=tmpHM.find(":");
if(n!=string::npos) tmpHM=tmpHM.substr(0,n);
snprintf(buffer, BUFF_SIZE,
"CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s 1",
pUC->GetA(), pUC->GetB(), pUC->GetC(),
pUC->GetAlpha(), pUC->GetBeta(), pUC->GetGamma(),
tmpHM.c_str());
}
else
snprintf(buffer, BUFF_SIZE,
"CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s 1",
pUC->GetA(), pUC->GetB(), pUC->GetC(),
pUC->GetAlpha(), pUC->GetBeta(), pUC->GetGamma(),
"P1");
ofs << buffer << endl;
}
// before we write any records, we should check to see if any coord < -1000
// which will cause errors in the formatting
double minX, minY, minZ;
minX = minY = minZ = -999.0f;
FOR_ATOMS_OF_MOL(a, mol)
{
if (a->GetX() < minX)
minX = a->GetX();
if (a->GetY() < minY)
minY = a->GetY();
if (a->GetZ() < minZ)
minZ = a->GetZ();
}
vector3 transV = VZero;
if (minX < -999.0)
transV.SetX(-1.0*minX - 900.0);
if (minY < -999.0)
transV.SetY(-1.0*minY - 900.0);
if (minZ < -999.0)
transV.SetZ(-1.0*minZ - 900.0);
// if minX, minY, or minZ was never changed, shift will be 0.0f
// otherwise, move enough so that smallest coord is > -999.0f
mol.Translate(transV);
OBAtom *atom;
OBResidue *res;
for (i = 1; i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
strncpy(type_name, etab.GetSymbol(atom->GetAtomicNum()), sizeof(type_name));
type_name[sizeof(type_name) - 1] = '\0';
//two char. elements are on position 13 and 14 one char. start at 14
if (strlen(type_name) > 1)
type_name[1] = toupper(type_name[1]);
else
{
char tmp[10];
strncpy(tmp, type_name, 9); // make sure to null-terminate tmp
snprintf(type_name, sizeof(type_name), " %-3s", tmp);
}
if ( (res = atom->GetResidue()) != 0 )
{
het = res->IsHetAtom(atom);
snprintf(the_res,4,"%s",(char*)res->GetName().c_str());
the_res[4] = '\0';
snprintf(type_name,5,"%s",(char*)res->GetAtomID(atom).c_str());
the_chain = res->GetChain();
//two char. elements are on position 13 and 14 one char. start at 14
if (strlen(etab.GetSymbol(atom->GetAtomicNum())) == 1)
{
if (strlen(type_name) < 4)
{
char tmp[10];
strncpy(tmp, type_name, 9); // make sure to null-terminate tmp
snprintf(padded_name, sizeof(padded_name), " %-3s", tmp);
strncpy(type_name,padded_name,4);
type_name[4] = '\0';
}
else
{
/*
type_name[4] = type_name[3];
type_name[3] = type_name[2];
type_name[2] = type_name[1];
type_name[1] = type_name[0];
type_name[0] = type_name[4];
*/
type_name[4] = '\0';
}
}
res_num = res->GetNum();
}
else
{
strcpy(the_res,"UNK");
the_res[3] = '\0';
snprintf(padded_name,sizeof(padded_name), "%s",type_name);
strncpy(type_name,padded_name,4);
type_name[4] = '\0';
res_num = 1;
}
element_name = etab.GetSymbol(atom->GetAtomicNum());
int charge = atom->GetFormalCharge();
char scharge[3] = { ' ', ' ', '\0' };
if(0 != charge)
{
snprintf(scharge, 3, "%+d", charge);
char tmp = scharge[1];
scharge[1] = scharge[0];
scharge[0] = tmp;
}
snprintf(buffer, BUFF_SIZE, "%s%5d %-4s %-3s %c%4d %8.3f%8.3f%8.3f 1.00 0.00 %2s%2s\n",
het?"HETATM":"ATOM ",
i,
type_name,
the_res,
the_chain,
res_num,
atom->GetX(),
atom->GetY(),
atom->GetZ(),
element_name,
scharge);
ofs << buffer;
}
OBAtom *nbr;
vector<OBBond*>::iterator k;
for (i = 1; i <= mol.NumAtoms(); i ++)
{
atom = mol.GetAtom(i);
if (atom->GetValence() == 0)
continue; // no need to write a CONECT record -- no bonds
snprintf(buffer, BUFF_SIZE, "CONECT%5d", i);
ofs << buffer;
// Write out up to 4 real bonds per line PR#1711154
int currentValence = 0;
for (nbr = atom->BeginNbrAtom(k);nbr;nbr = atom->NextNbrAtom(k))
{
snprintf(buffer, BUFF_SIZE, "%5d", nbr->GetIdx());
ofs << buffer;
if (++currentValence % 4 == 0) {
// Add the trailing space to finish this record
ofs << " \n";
// write the start of a new CONECT record
snprintf(buffer, BUFF_SIZE, "CONECT%5d", i);
ofs << buffer;
}
}
// Add trailing spaces
int remainingValence = atom->GetValence() % 4;
for (int count = 0; count < (4 - remainingValence); count++) {
snprintf(buffer, BUFF_SIZE, " ");
ofs << buffer;
}
ofs << " \n";
}
snprintf(buffer, BUFF_SIZE, "MASTER 0 0 0 0 0 0 0 0 ");
ofs << buffer;
snprintf(buffer, BUFF_SIZE, "%4d 0 %4d 0\n",mol.NumAtoms(),mol.NumAtoms());
ofs << buffer;
ofs << "END\n";
if (model_num) {
ofs << "ENDMDL" << endl;
}
return(true);
}
bool PDBFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv)
{
OBMol* pmol = dynamic_cast<OBMol*>(pOb);
if(pmol==NULL)
return false;
//Define some references so we can use the old parameter names
ostream &ofs = *pConv->GetOutStream();
OBMol &mol = *pmol;
unsigned int i;
char buffer[BUFF_SIZE];
char type_name[10], padded_name[10];
char the_res[10];
char the_chain = ' ';
const char *element_name;
int res_num;
bool het=true;
int model_num = 0;
if (!pConv->IsLast() || pConv->GetOutputIndex() > 1)
{ // More than one molecule record
model_num = pConv->GetOutputIndex(); // MODEL 1-based index
snprintf(buffer, BUFF_SIZE, "MODEL %8d", model_num);
ofs << buffer << endl;
}
if (strlen(mol.GetTitle()) > 0)
snprintf(buffer, BUFF_SIZE, "COMPND %s ",mol.GetTitle());
else
snprintf(buffer, BUFF_SIZE, "COMPND UNNAMED");
ofs << buffer << endl;
snprintf(buffer, BUFF_SIZE, "AUTHOR GENERATED BY OPEN BABEL %s",BABEL_VERSION);
ofs << buffer << endl;
// Write CRYST1 record, containing unit cell parameters, space group
// and Z value (supposed to be 1)
if (pmol->HasData(OBGenericDataType::UnitCell))
{
OBUnitCell *pUC = (OBUnitCell*)pmol->GetData(OBGenericDataType::UnitCell);
snprintf(buffer, BUFF_SIZE,
"CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s 1",
pUC->GetA(), pUC->GetB(), pUC->GetC(),
pUC->GetAlpha(), pUC->GetBeta(), pUC->GetGamma(),
pUC->GetSpaceGroup() ?
pUC->GetSpaceGroup()->GetHMName().c_str() : "P1");
ofs << buffer << endl;
}
// before we write any records, we should check to see if any coord < -1000
// which will cause errors in the formatting
double minX, minY, minZ;
minX = minY = minZ = -999.0f;
FOR_ATOMS_OF_MOL(a, mol)
{
if (a->GetX() < minX)
minX = a->GetX();
if (a->GetY() < minY)
minY = a->GetY();
if (a->GetZ() < minZ)
minZ = a->GetZ();
}
vector3 transV = VZero;
if (minX < -999.0)
transV.SetX(-1.0*minX - 900.0);
if (minY < -999.0)
transV.SetY(-1.0*minY - 900.0);
if (minZ < -999.0)
transV.SetZ(-1.0*minZ - 900.0);
// if minX, minY, or minZ was never changed, shift will be 0.0f
// otherwise, move enough so that smallest coord is > -999.0f
mol.Translate(transV);
OBAtom *atom;
OBResidue *res;
for (i = 1; i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
strncpy(type_name, etab.GetSymbol(atom->GetAtomicNum()), sizeof(type_name));
type_name[sizeof(type_name) - 1] = '\0';
//two char. elements are on position 13 and 14 one char. start at 14
if (strlen(type_name) > 1)
type_name[1] = toupper(type_name[1]);
else
{
char tmp[10];
strncpy(tmp, type_name, 10);
snprintf(type_name, sizeof(type_name), " %-3s", tmp);
}
if ( (res = atom->GetResidue()) != 0 )
{
het = res->IsHetAtom(atom);
snprintf(the_res,4,"%s",(char*)res->GetName().c_str());
snprintf(type_name,5,"%s",(char*)res->GetAtomID(atom).c_str());
the_chain = res->GetChain();
//two char. elements are on position 13 and 14 one char. start at 14
if (strlen(etab.GetSymbol(atom->GetAtomicNum())) == 1)
{
if (strlen(type_name) < 4)
{
char tmp[16];
strncpy(tmp, type_name, 16);
snprintf(padded_name, sizeof(padded_name), " %-3s", tmp);
strncpy(type_name,padded_name,4);
type_name[4] = '\0';
}
else
{
/*
type_name[4] = type_name[3];
type_name[3] = type_name[2];
type_name[2] = type_name[1];
type_name[1] = type_name[0];
type_name[0] = type_name[4];
*/
type_name[4] = '\0';
}
}
res_num = res->GetNum();
}
else
{
strcpy(the_res,"UNK");
snprintf(padded_name,sizeof(padded_name), "%s",type_name);
strncpy(type_name,padded_name,4);
type_name[4] = '\0';
res_num = 1;
}
element_name = etab.GetSymbol(atom->GetAtomicNum());
int charge = atom->GetFormalCharge();
char scharge[3] = { ' ', ' ', '\0' };
if(0 != charge)
{
snprintf(scharge, 3, "%+d", charge);
char tmp = scharge[1];
scharge[1] = scharge[0];
scharge[0] = tmp;
}
snprintf(buffer, BUFF_SIZE, "%s%5d %-4s %-3s %c%4d %8.3f%8.3f%8.3f 1.00 0.00 %2s%2s\n",
het?"HETATM":"ATOM ",
i,
type_name,
the_res,
the_chain,
res_num,
atom->GetX(),
atom->GetY(),
atom->GetZ(),
element_name,
scharge);
ofs << buffer;
}
OBAtom *nbr;
vector<OBBond*>::iterator k;
for (i = 1; i <= mol.NumAtoms(); i ++)
{
atom = mol.GetAtom(i);
if (atom->GetValence() == 0)
continue; // no need to write a CONECT record -- no bonds
snprintf(buffer, BUFF_SIZE, "CONECT%5d", i);
ofs << buffer;
// Write out up to 4 real bonds per line PR#1711154
unsigned int currentValence = 0;
for (nbr = atom->BeginNbrAtom(k);nbr;nbr = atom->NextNbrAtom(k))
{
unsigned int order = mol.GetBond(atom, nbr)->GetBondOrder();
unsigned int it_order = 0;
for( it_order = 0; it_order < order; it_order++ )
{
if (0 != currentValence && 0 == currentValence % 4)
{
// Add the trailing space to finish this record
ofs << " \n";
// write the start of a new CONECT record
snprintf(buffer, BUFF_SIZE, "CONECT%5d", i);
ofs << buffer;
}
currentValence++;
snprintf(buffer, BUFF_SIZE, "%5d", nbr->GetIdx());
ofs << buffer;
}
}
// Add trailing spaces
unsigned int remainingValence = currentValence % 4;
if( 0 < remainingValence )
{
for (int count = 0; count < (4 - remainingValence); count++)
{
snprintf(buffer, BUFF_SIZE, " ");
ofs << buffer;
}
}
ofs << " \n";
}
snprintf(buffer, BUFF_SIZE, "MASTER 0 0 0 0 0 0 0 0 ");
ofs << buffer;
snprintf(buffer, BUFF_SIZE, "%4d 0 %4d 0\n",mol.NumAtoms(),mol.NumAtoms());
ofs << buffer;
ofs << "END\n";
if (model_num) {
ofs << "ENDMDL" << endl;
}
return(true);
}