本文整理汇总了C++中CMol::Query_Dihedral_Index方法的典型用法代码示例。如果您正苦于以下问题：C++ CMol::Query_Dihedral_Index方法的具体用法？C++ CMol::Query_Dihedral_Index怎么用？C++ CMol::Query_Dihedral_Index使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类CMol的用法示例。
在下文中一共展示了CMol::Query_Dihedral_Index方法的3个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: Read_Soft_DihedralList
int Read_Soft_DihedralList(void)
{
FILE *fIn;
int ReadItem;
char szLine[256], *ReadLine, ErrorMsg[256], szFlag[256];
n_Phi = 0;
fIn = fopen(szPhiToScan, "r");
while(1) {
if(feof(fIn)) {
sprintf(ErrorMsg, "Fail to open file: %s\nQuit\n", szPhiToScan);
Quit_With_Error_Msg(ErrorMsg);
}
ReadLine = fgets(szLine, 128, fIn);
if(ReadLine == NULL) {
break;
}
ReadItem = sscanf(szLine, "%d %d %d %d %s",
&(DihList[n_Phi][0]), &(DihList[n_Phi][1]), &(DihList[n_Phi][2]), &(DihList[n_Phi][3]), szFlag);
if(ReadItem >= 4) {
DihList[n_Phi][0]--;
DihList[n_Phi][1]--;
DihList[n_Phi][2]--;
DihList[n_Phi][3]--;
IdxDihSelect[n_Phi] = Mol_ESP.Query_Dihedral_Index(DihList[n_Phi][0], DihList[n_Phi][1], DihList[n_Phi][2], DihList[n_Phi][3]);
if(IdxDihSelect[n_Phi] < 0) {
Quit_With_Error_Msg("Fail to identify the index of one soft dihedral.\n");
}
Is_Dih_Fixed[n_Phi] = 0;
if(ReadItem==5) {
if( (strcmp(szFlag, "F")==0) || (strcmp(szFlag, "f")==0) ) {
Is_Dih_Fixed[n_Phi] = 1;
}
}
n_Phi++;
}
else {
break;
}
}
fclose(fIn);
Setup_Phi_Constraint_List();
return n_Phi;
}示例2: Read_Soft_DihedralList
int Read_Soft_DihedralList(void)
{
FILE *fIn;
int ReadItem;
char szLine[256], *ReadLine;
n_Phi = 0;
fIn = fopen(szPhiToScan, "r");
while(1) {
if(feof(fIn)) {
break;
}
ReadLine = fgets(szLine, 128, fIn);
if(ReadLine == NULL) {
break;
}
ReadItem = sscanf(szLine, "%d %d %d %d %lf %lf %lf %lf %lf %lf",
&(DihList[n_Phi][0]), &(DihList[n_Phi][1]), &(DihList[n_Phi][2]), &(DihList[n_Phi][3]),
&(Phi_Set[n_Phi][0]), &(Phi_Set[n_Phi][1]), &(Phi_Set[n_Phi][2]), &(Phi_Set[n_Phi][3]), &(Phi_Set[n_Phi][4]), &(Phi_Set[n_Phi][5]));
if(ReadItem > 4) {
DihList[n_Phi][0]--;
DihList[n_Phi][1]--;
DihList[n_Phi][2]--;
DihList[n_Phi][3]--;
IdxDihSelect[n_Phi] = Mol.Query_Dihedral_Index(DihList[n_Phi][0], DihList[n_Phi][1], DihList[n_Phi][2], DihList[n_Phi][3]);
if(IdxDihSelect[n_Phi] < 0) {
Quit_With_Error_Msg("Fail to identify the index of one soft dihedral.\n");
}
Mol.BuildSegmentList_Dihedrals(IdxDihSelect[n_Phi]);
n_State_List[n_Phi] = ReadItem - 4;
n_Phi++;
}
else {
break;
}
}
fclose(fIn);
memcpy(Phi_Set_Save, Phi_Set, sizeof(double)*N_MAX_DIH*MAX_N_STATE);
memcpy(n_State_List_Save, n_State_List, sizeof(int)*N_MAX_DIH);
return n_Phi;
}示例3: Read_Soft_DihedralList
int Read_Soft_DihedralList(void)
{
FILE *fIn;
int ReadItem;
char szLine[256], *ReadLine;
n_Phi = 0;
fIn = fopen(szPhiToScan, "r");
while(1) {
if(feof(fIn)) {
break;
}
ReadLine = fgets(szLine, 128, fIn);
if(ReadLine == NULL) {
break;
}
ReadItem = sscanf(szLine, "%d %d %d %d",
&(DihList[n_Phi][0]), &(DihList[n_Phi][1]), &(DihList[n_Phi][2]), &(DihList[n_Phi][3]));
if(ReadItem == 4) {
DihList[n_Phi][0]--;
DihList[n_Phi][1]--;
DihList[n_Phi][2]--;
DihList[n_Phi][3]--;
IdxDihSelect[n_Phi] = Mol_ESP.Query_Dihedral_Index(DihList[n_Phi][0], DihList[n_Phi][1], DihList[n_Phi][2], DihList[n_Phi][3]);
if(IdxDihSelect[n_Phi] < 0) {
Quit_With_Error_Msg("Fail to identify the index of one soft dihedral.\n");
}
n_Phi++;
}
else {
break;
}
}
fclose(fIn);
Setup_Phi_Constraint_List();
return n_Phi;
}